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

• ChemBase编号: 355033
• 分子式: C18H35N3O
• 平均质量: 309.49
• 单一同位素质量: 309.27801276
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC1CCCCCCC1)CC(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1CC(C)C)NC1CCCCCCC1
• InChI: InChI=1S/C18H35N3O/c1-14(2)12-21-13-16(11-17(21)18(22)19-3)20-15-9-7-5-4-6-8-10-15/h14-17,20H,4-13H2,1-3H3,(H,19,22)/t16-,17+/m1/s1
• InChIKey: MSWCXYUKKKEMAK-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.109814
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.863656
• LogD (pH = 7.4): 0.034233008
• Log P: 2.813352
• 摩尔折射率: 91.7883 cm^3
• 极化性: 36.69389 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: 3.68
• LOG S: -1.79
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4