(2S,4S)-N-(adamantan-1-ylmethyl)-4-amino-N-(2-hydroxyethyl)-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 496761
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(CC12CC3CC(C1)CC(C2)C3)CCO
• Canonical SMILES: OCCN(C(=O)[C@@H]1C[C@@H](CN1C)N)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H33N3O2/c1-21-11-16(20)7-17(21)18(24)22(2-3-23)12-19-8-13-4-14(9-19)6-15(5-13)10-19/h13-17,23H,2-12,20H2,1H3/t13?,14?,15?,16-,17-,19?/m0/s1
• InChIKey: BRODXXOZRQKWOI-XSXXDBAGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-(adamantan-1-ylmethyl)-4-amino-N-(2-hydroxyethyl)-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-(adamantan-1-ylmethyl)-4-amino-N-(2-hydroxyethyl)-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-N-(1-adamantylmethyl)-4-amino-N-(2-hydroxyethyl)-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.731491
• LogD (pH = 7.4): -1.5361352
• Log P: 0.40752423
• 摩尔折射率: 94.4268 cm^3
• 极化性: 37.689632 Å^3
• 极化表面积: 69.8 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: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -2.96
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 5