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

• ChemBase编号: 726530
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C18H20N2O4S/c1-22-12-4-2-11(3-5-12)13-8-20(9-14(13)19)18(21)17-16-15(10-25-17)23-6-7-24-16/h2-5,10,13-14H,6-9,19H2,1H3/t13-,14+/m1/s1
• InChIKey: WZPFXOBKSOVCQQ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.604204
• LogD (pH = 7.4): -0.3000532
• Log P: 1.3039265
• 摩尔折射率: 94.2681 cm^3
• 极化性: 36.447464 Å^3
• 极化表面积: 74.02 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: 1
• Log P: 2.36
• LOG S: -3.84
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 3