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

• ChemBase编号: 616032
• 分子式: C17H33N3O
• 平均质量: 295.46342
• 单一同位素质量: 295.26236269
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC1CCCCCCC1)C(C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(C)C)NC1CCCCCCC1
• InChI: InChI=1S/C17H33N3O/c1-13(2)20-12-15(11-16(20)17(21)18-3)19-14-9-7-5-4-6-8-10-14/h13-16,19H,4-12H2,1-3H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: BETGAWKNRRNANJ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.083864
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1418558
• LogD (pH = 7.4): -0.43012142
• Log P: 2.3424318
• 摩尔折射率: 87.2115 cm^3
• 极化性: 34.849754 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -1.09
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3