1-(adamantan-2-yl)-4-[(2S,4S)-4-[(4-methoxyphenyl)sulfanyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carbonyl]piperazine

• ChemBase ID: 442089
• Molecular Formular: C37H45N3O2S
• Molecular Mass: 595.8371
• Monoisotopic Mass: 595.3232487
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@@H](C1)Sc1ccc(cc1)OC)Cc1cc2c(cc1)cccc2
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)C1C2CC3CC1CC(C2)C3)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C37H45N3O2S/c1-42-32-8-10-33(11-9-32)43-34-22-35(40(24-34)23-25-6-7-28-4-2-3-5-29(28)17-25)37(41)39-14-12-38(13-15-39)36-30-18-26-16-27(20-30)21-31(36)19-26/h2-11,17,26-27,30-31,34-36H,12-16,18-24H2,1H3/t26?,27?,30?,31?,34-,35-,36?/m0/s1
• InChIKey: VMCAVGZEJDNWLP-HIDUATBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-2-yl)-4-[(2S,4S)-4-[(4-methoxyphenyl)sulfanyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carbonyl]piperazine
• IUPAC Traditional name: 1-(adamantan-2-yl)-4-[(2S,4S)-4-[(4-methoxyphenyl)sulfanyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carbonyl]piperazine
• Synonyms: 1-(2-adamantyl)-4-[(4S)-4-[(4-methoxyphenyl)thio]-1-(2-naphthylmethyl)-L-prolyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8205574
• LogD (pH = 7.4): 4.2207904
• Log P: 6.1923494
• Molar Refractivity: 176.0498 cm^3
• Polarizability: 70.499084 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 8.19
• LOG S: -5.55
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6