N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 525754
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(sc2c(c1)CCCC2)C(=O)N(C[C@H]1NC(=O)CC1)Cc1ncccc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1cc2c(s1)CCCC2)Cc1ccccn1
• InChI: InChI=1S/C20H23N3O2S/c24-19-9-8-16(22-19)13-23(12-15-6-3-4-10-21-15)20(25)18-11-14-5-1-2-7-17(14)26-18/h3-4,6,10-11,16H,1-2,5,7-9,12-13H2,(H,22,24)/t16-/m0/s1
• InChIKey: YTSDXCLSQNIQBE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.961461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6480463
• LogD (pH = 7.4): 2.665491
• Log P: 2.6657186
• 摩尔折射率: 101.1326 cm^3
• 极化性: 38.54581 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.45
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5