(2S,4S)-4-amino-1-[(3,5-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 732286
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(OC)cc(c1)OC)N
• InChI: InChI=1S/C15H23N3O3/c1-17-15(19)14-6-11(16)9-18(14)8-10-4-12(20-2)7-13(5-10)21-3/h4-5,7,11,14H,6,8-9,16H2,1-3H3,(H,17,19)/t11-,14-/m0/s1
• InChIKey: YBAZVRZBZDXGRW-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(3,5-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(3,5-dimethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(3,5-dimethoxybenzyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.384709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1672218
• LogD (pH = 7.4): -2.081038
• Log P: -0.14280884
• 摩尔折射率: 80.5923 cm^3
• 极化性: 31.788006 Å^3
• 极化表面积: 76.82 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.8
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5