(2S,4R)-4-(cyclooctylamino)-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 825284
• 分子式: C25H35N3O
• 平均质量: 393.5649
• 单一同位素质量: 393.27801276
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC1CCCCCCC1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)NC1CCCCCCC1
• InChI: InChI=1S/C25H35N3O/c1-26-25(29)24-16-22(27-21-13-5-3-2-4-6-14-21)18-28(24)17-20-12-9-11-19-10-7-8-15-23(19)20/h7-12,15,21-22,24,27H,2-6,13-14,16-18H2,1H3,(H,26,29)/t22-,24+/m1/s1
• InChIKey: CSNANUOCXWXEIH-VWNXMTODSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.007145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.75232744
• LogD (pH = 7.4): 1.5092221
• Log P: 4.2829986
• 摩尔折射率: 119.1069 cm^3
• 极化性: 48.343185 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.14
• LOG S: -3.06
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5