N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropanoyl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 322346
• 分子式: C12H22N2O4S
• 平均质量: 290.37908
• 单一同位素质量: 290.13002819
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C(=O)CCOC)C1)C1CC1)C
• Canonical SMILES: COCCC(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C12H22N2O4S/c1-18-6-5-12(15)14-7-10(9-3-4-9)11(8-14)13-19(2,16)17/h9-11,13H,3-8H2,1-2H3/t10-,11+/m1/s1
• InChIKey: DCJWZEPRMSJMQE-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropanoyl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropanoyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-methoxypropanoyl)-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.398331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3077611
• LogD (pH = 7.4): -1.3081422
• Log P: -1.3077561
• 摩尔折射率: 70.7371 cm^3
• 极化性: 28.686377 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.23
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5