(3R,4R)-3-cyclopropyl-4-methyl-1-(morpholine-4-sulfonyl)pyrrolidin-3-ol

• ChemBase编号: 507574
• 分子式: C12H22N2O4S
• 平均质量: 290.37908
• 单一同位素质量: 290.13002819
• SMILES: S(=O)(=O)(N1C[C@]([C@@H](C1)C)(C1CC1)O)N1CCOCC1
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C12H22N2O4S/c1-10-8-14(9-12(10,15)11-2-3-11)19(16,17)13-4-6-18-7-5-13/h10-11,15H,2-9H2,1H3/t10-,12+/m1/s1
• InChIKey: OCLYHZCTZVMIKS-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-(morpholine-4-sulfonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-(morpholine-4-sulfonyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-(4-morpholinylsulfonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.899191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8733307
• LogD (pH = 7.4): -0.87333083
• Log P: -0.8733307
• 摩尔折射率: 70.6098 cm^3
• 极化性: 28.883974 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.95
• LOG S: -0.96
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 1