4-(3-aminopyrrolidine-1-carbonyl)-N-(furan-3-ylmethyl)-N-methylbenzene-1-sulfonamide

• ChemBase编号: 628625
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: S(=O)(=O)(N(Cc1cocc1)C)c1ccc(C(=O)N2CC(CC2)N)cc1
• Canonical SMILES: NC1CCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C17H21N3O4S/c1-19(10-13-7-9-24-12-13)25(22,23)16-4-2-14(3-5-16)17(21)20-8-6-15(18)11-20/h2-5,7,9,12,15H,6,8,10-11,18H2,1H3
• InChIKey: ZRLVMDQKCRDCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-aminopyrrolidine-1-carbonyl)-N-(furan-3-ylmethyl)-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-(3-aminopyrrolidine-1-carbonyl)-N-(furan-3-ylmethyl)-N-methylbenzenesulfonamide
• 别名: 4-[(3-amino-1-pyrrolidinyl)carbonyl]-N-(3-furylmethyl)-N-methylbenzenesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6344042
• LogD (pH = 7.4): -1.6039181
• Log P: 0.34055784
• 摩尔折射率: 94.5235 cm^3
• 极化性: 36.784954 Å^3
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.4
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 4