2-[(2S)-2-amino-4-methylpentanamido]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

• ChemBase编号: 361701
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NCC)NC(=O)[C@H](CC(C)C)N
• Canonical SMILES: CCNC(=O)c1c(NC(=O)[C@H](CC(C)C)N)sc2c1CCCC2
• InChI: InChI=1S/C17H27N3O2S/c1-4-19-16(22)14-11-7-5-6-8-13(11)23-17(14)20-15(21)12(18)9-10(2)3/h10,12H,4-9,18H2,1-3H3,(H,19,22)(H,20,21)/t12-/m0/s1
• InChIKey: UCTZPWNLTAQBFH-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-amino-4-methylpentanamido]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• IUPAC传统名: 2-[(2S)-2-amino-4-methylpentanamido]-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• 别名: 2-{[(2S)-2-amino-4-methylpentanoyl]amino}-N-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.168937
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1408565
• LogD (pH = 7.4): 2.797566
• Log P: 3.603444
• 摩尔折射率: 94.8579 cm^3
• 极化性: 35.780605 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.3
• LOG S: -4.48
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6