(2S,4S)-4-[(cyclohexylmethyl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 838709
• 分子式: C27H36N4O
• 平均质量: 432.60094
• 单一同位素质量: 432.28891179
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCC1CCCCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCC1CCCCC1)NCc1cccnc1
• InChI: InChI=1S/C27H36N4O/c32-27(30-18-21-9-6-12-28-16-21)26-15-24(29-17-20-7-2-1-3-8-20)19-31(26)25-13-22-10-4-5-11-23(22)14-25/h4-6,9-12,16,20,24-26,29H,1-3,7-8,13-15,17-19H2,(H,30,32)/t24-,26-/m0/s1
• InChIKey: WQCGSTZIXDZIFN-AHWVRZQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3502655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09817073
• LogD (pH = 7.4): 0.8986537
• Log P: 3.6145148
• 摩尔折射率: 128.376 cm^3
• 极化性: 50.426094 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.0
• LOG S: -4.35
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7