(2S,4S)-4-amino-N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 762178
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(Cc1cc(OC)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)[C@@H]1C[C@@H](CN1C)N)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H27N3O3/c1-19-12-14(18)10-16(19)17(21)20(7-8-22-2)11-13-5-4-6-15(9-13)23-3/h4-6,9,14,16H,7-8,10-12,18H2,1-3H3/t14-,16-/m0/s1
• InChIKey: CSPSEZWSCUKVPL-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-(3-methoxybenzyl)-N-(2-methoxyethyl)-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9779558
• LogD (pH = 7.4): -1.7535801
• Log P: 0.19156298
• 摩尔折射率: 90.0693 cm^3
• 极化性: 35.483658 Å^3
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.98
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 7