(2S,4R)-1-(adamantan-2-yl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase ID: 370941
• Molecular Formular: C29H34N4OS2
• Molecular Mass: 518.73646
• Monoisotopic Mass: 518.21740373
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@H](C1)Sc1ncccn1)C1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C1C2CC3CC1CC(C2)C3)Sc1ncccn1)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C29H34N4OS2/c1-32(16-23-14-20-5-2-3-6-26(20)35-23)28(34)25-15-24(36-29-30-7-4-8-31-29)17-33(25)27-21-10-18-9-19(12-21)13-22(27)11-18/h2-8,14,18-19,21-22,24-25,27H,9-13,15-17H2,1H3/t18?,19?,21?,22?,24-,25+,27?/m1/s1
• InChIKey: DCESEFPOBRFPIP-CCACEFRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(adamantan-2-yl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(adamantan-2-yl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-4-(pyrimidin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2-adamantyl)-N-(1-benzothien-2-ylmethyl)-N-methyl-4-(2-pyrimidinylthio)-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3148682
• LogD (pH = 7.4): 4.0434427
• Log P: 5.2771645
• Molar Refractivity: 146.8208 cm^3
• Polarizability: 58.509254 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.47
• LOG S: -5.78
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6