(2S,4S)-4-({[4-(benzyloxy)phenyl]methyl}amino)-1-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 786228
• 分子式: C34H36N4O2
• 平均质量: 532.67524
• 单一同位素质量: 532.28382641
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(OCc2ccccc2)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1ccc(cc1)OCc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C34H36N4O2/c39-34(37-22-27-9-6-16-35-20-27)33-19-30(23-38(33)31-17-28-10-4-5-11-29(28)18-31)36-21-25-12-14-32(15-13-25)40-24-26-7-2-1-3-8-26/h1-16,20,30-31,33,36H,17-19,21-24H2,(H,37,39)/t30-,33-/m0/s1
• InChIKey: KKAWRWQLOVQNNX-DITALETJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-({[4-(benzyloxy)phenyl]methyl}amino)-1-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-({[4-(benzyloxy)phenyl]methyl}amino)-1-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[4-(benzyloxy)benzyl]amino}-1-(2,3-dihydro-1H-inden-2-yl)-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.182078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3803685
• LogD (pH = 7.4): 3.008858
• Log P: 4.7915063
• 摩尔折射率: 158.3194 cm^3
• 极化性: 61.82377 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.96
• LOG S: -5.97
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 10