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

• ChemBase编号: 597048
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)Cc1oc(nn1)C1CC1)C
• Canonical SMILES: CS(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C14H22N4O3S/c1-22(19,20)17-12-7-18(6-11(12)9-2-3-9)8-13-15-16-14(21-13)10-4-5-10/h9-12,17H,2-8H2,1H3/t11-,12+/m1/s1
• InChIKey: DJLVZYAAIVPSHR-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.446824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8481385
• LogD (pH = 7.4): -0.9557614
• Log P: -0.9156014
• 摩尔折射率: 82.0182 cm^3
• 极化性: 32.204754 Å^3
• 极化表面积: 88.33 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: 6
• 质子供体: 1
• Log P: -0.05
• LOG S: -1.84
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5