(2S,4R)-4-(cyclooctylamino)-N-ethyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 623679
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC1CCCCCCC1)Cc1ccncc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NC1CCCCCCC1
• InChI: InChI=1S/C21H34N4O/c1-2-23-21(26)20-14-19(24-18-8-6-4-3-5-7-9-18)16-25(20)15-17-10-12-22-13-11-17/h10-13,18-20,24H,2-9,14-16H2,1H3,(H,23,26)/t19-,20+/m1/s1
• InChIKey: CTOPCQUHRFYVMQ-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.559452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8591722
• LogD (pH = 7.4): -0.33574548
• Log P: 2.4326575
• 摩尔折射率: 105.2484 cm^3
• 极化性: 41.702995 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -1.93
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5