N-[(3S,4R)-4-(propan-2-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 367368
• 分子式: C14H20F3N3O2S
• 平均质量: 351.3877096
• 单一同位素质量: 351.12283256
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(c2ncc(C(F)(F)F)cc2)C1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C14H20F3N3O2S/c1-9(2)11-7-20(8-12(11)19-23(3,21)22)13-5-4-10(6-18-13)14(15,16)17/h4-6,9,11-12,19H,7-8H2,1-3H3/t11-,12+/m0/s1
• InChIKey: MGABQIPCQUDWSX-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.37439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.825229
• LogD (pH = 7.4): 2.0085502
• Log P: 2.011938
• 摩尔折射率: 81.7441 cm^3
• 极化性: 31.10984 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.09
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4