(2S,4S)-N-(adamantan-2-yl)-4-(3-methoxypropanamido)-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 766060
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: C(=O)(NC1C2CC3CC1CC(C2)C3)[C@H]1N(C[C@H](C1)NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NC1C2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C20H33N3O3/c1-23-11-16(21-18(24)3-4-26-2)10-17(23)20(25)22-19-14-6-12-5-13(8-14)9-15(19)7-12/h12-17,19H,3-11H2,1-2H3,(H,21,24)(H,22,25)/t12?,13?,14?,15?,16-,17-,19?/m0/s1
• InChIKey: DLUDBEYDSYRGMF-KVGIZGHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-(adamantan-2-yl)-4-(3-methoxypropanamido)-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-(adamantan-2-yl)-4-(3-methoxypropanamido)-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-N-2-adamantyl-4-[(3-methoxypropanoyl)amino]-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.165058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6735825
• LogD (pH = 7.4): 0.4343145
• Log P: 0.5056009
• 摩尔折射率: 99.1001 cm^3
• 极化性: 39.301563 Å^3
• 极化表面积: 70.67 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: 0.66
• LOG S: -2.41
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6