(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-amine

• ChemBase编号: 619763
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C20H24N2O3S/c1-13-4-6-14(7-5-13)15-10-22(11-16(15)21(2)3)20(23)19-18-17(12-26-19)24-8-9-25-18/h4-7,12,15-16H,8-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: NRLNJAVKWSOMOG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1192811
• LogD (pH = 7.4): 1.6240864
• Log P: 2.7906475
• 摩尔折射率: 102.9154 cm^3
• 极化性: 39.34102 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.72
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3