3-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 667475
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CC([C@]1(O)CN(C[C@H]1C)C(=O)c1cccc(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H22N2O4S/c1-10(2)15(19)9-17(8-11(15)3)14(18)12-5-4-6-13(7-12)22(16,20)21/h4-7,10-11,19H,8-9H2,1-3H3,(H2,16,20,21)/t11-,15-/m1/s1
• InChIKey: VTHDQDJRKCGPHZ-IAQYHMDHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 3-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidine-1-carbonyl]benzenesulfonamide
• 别名: 3-{[(3R*,4R*)-3-hydroxy-3-isopropyl-4-methyl-1-pyrrolidinyl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.933555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78275
• LogD (pH = 7.4): 0.7816399
• Log P: 0.7827643
• 摩尔折射率: 83.9968 cm^3
• 极化性: 33.109512 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: -0.28
• LOG S: -2.65
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 3