(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(morpholine-4-sulfonyl)pyrrolidin-3-amine

• ChemBase编号: 614604
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)N(C)C)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C17H27N3O4S/c1-18(2)17-13-20(25(21,22)19-8-10-24-11-9-19)12-16(17)14-4-6-15(23-3)7-5-14/h4-7,16-17H,8-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: IXWWNKLWIHLDGO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(morpholine-4-sulfonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(morpholine-4-sulfonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(4-morpholinylsulfonyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0516777
• LogD (pH = 7.4): -0.3531718
• Log P: 0.107202545
• 摩尔折射率: 97.0632 cm^3
• 极化性: 38.881454 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: -0.61
• LOG S: -1.68
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3