(1S,3R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-(3-methoxyphenyl)cyclopentane-1-carboxamide

• ChemBase编号: 502924
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: C(=O)(Nc1cc(OC)ccc1)[C@@H]1C[C@H](NC(=O)CSCC2CC2)CC1
• Canonical SMILES: COc1cccc(c1)NC(=O)[C@H]1CC[C@H](C1)NC(=O)CSCC1CC1
• InChI: InChI=1S/C19H26N2O3S/c1-24-17-4-2-3-15(10-17)21-19(23)14-7-8-16(9-14)20-18(22)12-25-11-13-5-6-13/h2-4,10,13-14,16H,5-9,11-12H2,1H3,(H,20,22)(H,21,23)/t14-,16+/m0/s1
• InChIKey: HEHOGMCTBYDGAW-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-(3-methoxyphenyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-(3-methoxyphenyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-({[(cyclopropylmethyl)thio]acetyl}amino)-N-(3-methoxyphenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.617767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3378386
• LogD (pH = 7.4): 2.3378384
• Log P: 2.3378386
• 摩尔折射率: 101.2276 cm^3
• 极化性: 38.963604 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.73
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8