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

• ChemBase编号: 727755
• 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)Cc1ccncc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1ccncc1)NC1CCCCCC1)CC
• InChI: InChI=1S/C22H36N4O/c1-3-25(4-2)22(27)21-15-20(24-19-9-7-5-6-8-10-19)17-26(21)16-18-11-13-23-14-12-18/h11-14,19-21,24H,3-10,15-17H2,1-2H3/t20-,21-/m0/s1
• InChIKey: YHVFEGCBAKYEEY-SFTDATJTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7535774
• LogD (pH = 7.4): -0.20035134
• Log P: 2.5685728
• 摩尔折射率: 110.2927 cm^3
• 极化性: 43.547195 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: -1.73
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5