(1S,3R)-3-cyclopropanesulfonamido-N-[2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 785015
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(C1CC1)N[C@H]1C[C@@H](C(=O)NCCc2ccc(cc2)O)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NS(=O)(=O)C1CC1)NCCc1ccc(cc1)O
• InChI: InChI=1S/C17H24N2O4S/c20-15-5-1-12(2-6-15)9-10-18-17(21)13-3-4-14(11-13)19-24(22,23)16-7-8-16/h1-2,5-6,13-14,16,19-20H,3-4,7-11H2,(H,18,21)/t13-,14+/m0/s1
• InChIKey: YUXFPUZAPNDANS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-cyclopropanesulfonamido-N-[2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-cyclopropanesulfonamido-N-[2-(4-hydroxyphenyl)ethyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-[(cyclopropylsulfonyl)amino]-N-[2-(4-hydroxyphenyl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.50093
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1620752
• LogD (pH = 7.4): 1.1587124
• Log P: 1.1621183
• 摩尔折射率: 91.1429 cm^3
• 极化性: 36.290398 Å^3
• 极化表面积: 95.5 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: 4
• 质子供体: 3
• Log P: 0.27
• LOG S: -2.73
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6