N-[(3R,4S)-4-cyclopropyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 637232
• 分子式: C12H20N4O3S
• 平均质量: 300.3772
• 单一同位素质量: 300.12561152
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1nnc(o1)C)C
• Canonical SMILES: Cc1nnc(o1)CN1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C12H20N4O3S/c1-8-13-14-12(19-8)7-16-5-10(9-3-4-9)11(6-16)15-20(2,17)18/h9-11,15H,3-7H2,1-2H3/t10-,11+/m1/s1
• InChIKey: LKZWGSAKGIOUGW-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.446865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6757128
• LogD (pH = 7.4): -1.7405515
• Log P: -1.6953976
• 摩尔折射率: 74.619 cm^3
• 极化性: 29.263515 Å^3
• 极化表面积: 88.33 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: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -1.68
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4