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

• ChemBase编号: 704471
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1([C@H](C(=O)N[C@@H](c2cc(OC)ccc2)C)C[C@@H](C1)N)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)[C@@H]1C[C@@H](CN1C)N)C
• InChI: InChI=1S/C15H23N3O2/c1-10(11-5-4-6-13(7-11)20-3)17-15(19)14-8-12(16)9-18(14)2/h4-7,10,12,14H,8-9,16H2,1-3H3,(H,17,19)/t10-,12+,14+/m1/s1
• InChIKey: WJWWJTOHPJMEQX-OSMZGAPFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.26523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7487042
• LogD (pH = 7.4): -1.5142491
• Log P: 0.43143743
• 摩尔折射率: 78.5479 cm^3
• 极化性: 31.105968 Å^3
• 极化表面积: 67.59 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: 2
• Log P: 0.25
• LOG S: -2.75
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4