(1S,3R)-N-(2,3-dihydro-1H-inden-4-yl)-3-[3-(methylsulfanyl)propanamido]cyclopentane-1-carboxamide

• ChemBase编号: 731717
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: C(=O)(Nc1c2c(CCC2)ccc1)[C@@H]1C[C@H](NC(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C19H26N2O2S/c1-24-11-10-18(22)20-15-9-8-14(12-15)19(23)21-17-7-3-5-13-4-2-6-16(13)17/h3,5,7,14-15H,2,4,6,8-12H2,1H3,(H,20,22)(H,21,23)/t14-,15+/m0/s1
• InChIKey: KPTIWQQAIJEZQC-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-(2,3-dihydro-1H-inden-4-yl)-3-[3-(methylsulfanyl)propanamido]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-(2,3-dihydro-1H-inden-4-yl)-3-[3-(methylsulfanyl)propanamido]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-(2,3-dihydro-1H-inden-4-yl)-3-{[3-(methylthio)propanoyl]amino}cyclopentanecarboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.84
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): 3.2709649
• LogD (pH = 7.4): 3.2709649
• Log P: 3.2709649
• 摩尔折射率: 100.2554 cm^3
• 极化性: 38.120323 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.097761
• 质子受体: 2