(1S,3R)-3-benzenesulfonamido-N-(furan-3-ylmethyl)-N-methylcyclopentane-1-carboxamide

• ChemBase编号: 706109
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: S(=O)(=O)(N[C@H]1C[C@@H](C(=O)N(Cc2cocc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(C(=O)[C@H]1CC[C@H](C1)NS(=O)(=O)c1ccccc1)Cc1ccoc1
• InChI: InChI=1S/C18H22N2O4S/c1-20(12-14-9-10-24-13-14)18(21)15-7-8-16(11-15)19-25(22,23)17-5-3-2-4-6-17/h2-6,9-10,13,15-16,19H,7-8,11-12H2,1H3/t15-,16+/m0/s1
• InChIKey: VMCLQNABIHVBCS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-benzenesulfonamido-N-(furan-3-ylmethyl)-N-methylcyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-benzenesulfonamido-N-(furan-3-ylmethyl)-N-methylcyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-(3-furylmethyl)-N-methyl-3-[(phenylsulfonyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.174926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8855189
• LogD (pH = 7.4): 1.8848817
• Log P: 1.8855271
• 摩尔折射率: 94.5073 cm^3
• 极化性: 37.30131 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.23
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5