N-[(3R,4S)-1-(furan-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 824662
• 分子式: C13H22N2O3S
• 平均质量: 286.39038
• 单一同位素质量: 286.13511357
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)Cc1occc1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NS(=O)(=O)C)Cc1ccco1)C
• InChI: InChI=1S/C13H22N2O3S/c1-10(2)12-8-15(7-11-5-4-6-18-11)9-13(12)14-19(3,16)17/h4-6,10,12-14H,7-9H2,1-3H3/t12-,13+/m1/s1
• InChIKey: HZXWUADFFQQBRT-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(furan-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(furan-2-ylmethyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3R*,4S*)-1-(2-furylmethyl)-4-isopropyl-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.459263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6229815
• LogD (pH = 7.4): 0.10482737
• Log P: 0.650904
• 摩尔折射率: 74.1188 cm^3
• 极化性: 29.89825 Å^3
• 极化表面积: 62.55 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.37
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4