(2S,4S)-4-(cyclooctylamino)-1-{[4-(diethylamino)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 849872
• 分子式: C25H42N4O
• 平均质量: 414.62718
• 单一同位素质量: 414.33586198
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)NC1CCCCCCC1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NC)NC1CCCCCCC1)CC
• InChI: InChI=1S/C25H42N4O/c1-4-28(5-2)23-15-13-20(14-16-23)18-29-19-22(17-24(29)25(30)26-3)27-21-11-9-7-6-8-10-12-21/h13-16,21-22,24,27H,4-12,17-19H2,1-3H3,(H,26,30)/t22-,24-/m0/s1
• InChIKey: NYKHICCSKYKENN-UPVQGACJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(cyclooctylamino)-1-{[4-(diethylamino)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(cyclooctylamino)-1-{[4-(diethylamino)phenyl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-(cyclooctylamino)-1-[4-(diethylamino)benzyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.758094
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41659993
• LogD (pH = 7.4): 1.3373727
• Log P: 4.115182
• 摩尔折射率: 126.5825 cm^3
• 极化性: 49.282078 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.19
• LOG S: -3.19
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 5