(3S,4S)-1-[(3-methyl-1H-indol-2-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase ID: 561525
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: c1([nH]c2c(c1C)cccc2)CN1C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C23H29N5O/c1-17-18-6-2-3-7-19(18)25-20(17)14-26-15-21(22(29)16-26)27-10-12-28(13-11-27)23-8-4-5-9-24-23/h2-9,21-22,25,29H,10-16H2,1H3/t21-,22-/m0/s1
• InChIKey: KGZANVZUXFXJCQ-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(3-methyl-1H-indol-2-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(3-methyl-1H-indol-2-yl)methyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(3-methyl-1H-indol-2-yl)methyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.183616
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.510133
• LogD (pH = 7.4): 1.577239
• Log P: 2.8384037
• Molar Refractivity: 116.9939 cm^3
• Polarizability: 45.950497 Å^3
• Polar Surface Area: 58.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.47
• LOG S: -3.49
• Polar Surface Area: 58.63 Å^2
• Rotatable Bonds: 4