(3S,4R)-1-(2-methoxy-5-methylbenzenesulfonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 549534
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)N(C)C)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C)C
• InChI: InChI=1S/C17H28N2O3S/c1-12(2)14-10-19(11-15(14)18(4)5)23(20,21)17-9-13(3)7-8-16(17)22-6/h7-9,12,14-15H,10-11H2,1-6H3/t14-,15+/m0/s1
• InChIKey: MWNQPRKTJISVEG-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13851978
• LogD (pH = 7.4): 1.6342486
• Log P: 2.5601366
• 摩尔折射率: 93.6654 cm^3
• 极化性: 37.257156 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.26
• LOG S: -3.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4