(1S,3R)-3-amino-N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 627098
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: C(=O)(N(Cc1c(ccs1)C)CCO)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: OCCN(C(=O)[C@H]1CC[C@H](C1)N)Cc1sccc1C
• InChI: InChI=1S/C14H22N2O2S/c1-10-4-7-19-13(10)9-16(5-6-17)14(18)11-2-3-12(15)8-11/h4,7,11-12,17H,2-3,5-6,8-9,15H2,1H3/t11-,12+/m0/s1
• InChIKey: VSPNMENZPRCOHE-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(2-hydroxyethyl)-N-[(3-methylthiophen-2-yl)methyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-(2-hydroxyethyl)-N-[(3-methyl-2-thienyl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9714401
• LogD (pH = 7.4): -1.5671626
• Log P: 1.0530709
• 摩尔折射率: 77.0235 cm^3
• 极化性: 29.949755 Å^3
• 极化表面积: 66.56 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: 2
• Log P: 0.79
• LOG S: -1.94
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 5