2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 672424
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: N1(c2nc(cs2)C(=O)N)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: NC(=O)c1csc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N4O3S/c21-19(25)14-9-28-20(22-14)24-8-13(12-1-2-15-16(7-12)27-10-26-15)18-17(24)11-3-5-23(18)6-4-11/h1-2,7,9,11,13,17-18H,3-6,8,10H2,(H2,21,25)/t13-,17+,18+/m0/s1
• InChIKey: DEDUAUKGWAUODR-MORSLUCNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.209619
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20560619
• LogD (pH = 7.4): 1.5533663
• Log P: 2.221035
• 摩尔折射率: 104.6899 cm^3
• 极化性: 40.03916 Å^3
• 极化表面积: 80.92 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: 1.21
• LOG S: -3.14
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 3