(3S,4R)-1-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 328056
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(c1c2c(c(cc1C)C)non2)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)c1c(C)cc(c2c1non2)C)C
• InChI: InChI=1S/C17H26N4O3S/c1-10(2)13-8-21(9-14(13)20(5)6)25(22,23)17-12(4)7-11(3)15-16(17)19-24-18-15/h7,10,13-14H,8-9H2,1-6H3/t13-,14+/m0/s1
• InChIKey: CSVHRRYUVJPIPK-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(5,7-dimethyl-2,1,3-benzoxadiazol-4-ylsulfonyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11740447
• LogD (pH = 7.4): 1.6553639
• Log P: 2.5812519
• 摩尔折射率: 98.3202 cm^3
• 极化性: 39.163967 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.66
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3