(2S,4S)-4-amino-N-[(4-methoxynaphthalen-1-yl)methyl]-N,1-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 439688
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(Cc1c2c(c(cc1)OC)cccc2)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN(C(=O)[C@@H]1C[C@@H](CN1C)N)C
• InChI: InChI=1S/C19H25N3O2/c1-21-12-14(20)10-17(21)19(23)22(2)11-13-8-9-18(24-3)16-7-5-4-6-15(13)16/h4-9,14,17H,10-12,20H2,1-3H3/t14-,17-/m0/s1
• InChIKey: JXIOMTWRTVDUSG-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-[(4-methoxynaphthalen-1-yl)methyl]-N,1-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-[(4-methoxynaphthalen-1-yl)methyl]-N,1-dimethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-[(4-methoxy-1-naphthyl)methyl]-N,1-dimethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0871449
• LogD (pH = 7.4): -0.72578025
• Log P: 1.2280153
• 摩尔折射率: 95.476 cm^3
• 极化性: 38.64351 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.8
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 4