(2S,4R)-4-(cycloheptylamino)-N,N-diethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 532927
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC1CCCCCC1)Cc1cnccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccnc1)NC1CCCCCC1)CC
• InChI: InChI=1S/C22H36N4O/c1-3-25(4-2)22(27)21-14-20(24-19-11-7-5-6-8-12-19)17-26(21)16-18-10-9-13-23-15-18/h9-10,13,15,19-21,24H,3-8,11-12,14,16-17H2,1-2H3/t20-,21+/m1/s1
• InChIKey: PDUNTSUIGXSAHU-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(cycloheptylamino)-N,N-diethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(cycloheptylamino)-N,N-diethyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(cycloheptylamino)-N,N-diethyl-1-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7284541
• LogD (pH = 7.4): -0.19994494
• Log P: 2.5685728
• 摩尔折射率: 110.2927 cm^3
• 极化性: 43.547455 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 3.39
• LOG S: -1.67
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5