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

• ChemBase编号: 690372
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1([C@H](C(=O)NCc2c(c(OC)ccc2)OCCC)C[C@@H](C1)N)C
• Canonical SMILES: CCCOc1c(cccc1OC)CNC(=O)[C@@H]1C[C@@H](CN1C)N
• InChI: InChI=1S/C17H27N3O3/c1-4-8-23-16-12(6-5-7-15(16)22-3)10-19-17(21)14-9-13(18)11-20(14)2/h5-7,13-14H,4,8-11,18H2,1-3H3,(H,19,21)/t13-,14-/m0/s1
• InChIKey: JQHFNGFXGXFIPG-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.209439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4098341
• LogD (pH = 7.4): -1.2074894
• Log P: 0.7365215
• 摩尔折射率: 89.8649 cm^3
• 极化性: 35.46877 Å^3
• 极化表面积: 76.82 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: 2
• Log P: 0.79
• LOG S: -2.22
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7