(2S,4S)-4-amino-1-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 569081
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: N1([C@H](C(=O)NCc2c3c(sc2)CCCC3)C[C@@H](C1)N)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCc1csc2c1CCCC2)C
• InChI: InChI=1S/C15H23N3OS/c1-18-8-11(16)6-13(18)15(19)17-7-10-9-20-14-5-3-2-4-12(10)14/h9,11,13H,2-8,16H2,1H3,(H,17,19)/t11-,13-/m0/s1
• InChIKey: DNEWUUMDLQWSMI-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-methyl-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.54907
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6084511
• LogD (pH = 7.4): -0.4063305
• Log P: 1.5376693
• 摩尔折射率: 82.192 cm^3
• 极化性: 31.874199 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.49
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3