3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4-methylbenzene-1-sulfonamide

• ChemBase编号: 580196
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C16H22N2O4S/c1-10-3-6-13(23(17,21)22)7-14(10)15(19)18-8-11(2)16(20,9-18)12-4-5-12/h3,6-7,11-12,20H,4-5,8-9H2,1-2H3,(H2,17,21,22)/t11-,16+/m1/s1
• InChIKey: FQYDSAKWSZKHBY-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4-methylbenzene-1-sulfonamide
• IUPAC传统名: 3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4-methylbenzenesulfonamide
• 别名: 3-{[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]carbonyl}-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.1885195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83245176
• LogD (pH = 7.4): 0.8318342
• Log P: 0.8324598
• 摩尔折射率: 87.2358 cm^3
• 极化性: 34.152756 Å^3
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.7
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 3