(3S,4R)-3-[(dimethylsulfamoyl)amino]-N-(furan-2-ylmethyl)-4-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 375061
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)NCc2occc2)C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)N(C)C)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C15H26N4O4S/c1-11(2)13-9-19(10-14(13)17-24(21,22)18(3)4)15(20)16-8-12-6-5-7-23-12/h5-7,11,13-14,17H,8-10H2,1-4H3,(H,16,20)/t13-,14+/m0/s1
• InChIKey: VQZYTFZCGBQZFC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-[(dimethylsulfamoyl)amino]-N-(furan-2-ylmethyl)-4-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-[(dimethylsulfamoyl)amino]-N-(furan-2-ylmethyl)-4-isopropylpyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-{[(dimethylamino)sulfonyl]amino}-N-(2-furylmethyl)-4-isopropylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.640485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.24077769
• LogD (pH = 7.4): -0.2409945
• Log P: -0.24077338
• 摩尔折射率: 90.5315 cm^3
• 极化性: 35.986794 Å^3
• 极化表面积: 94.89 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: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.24
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 4