(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 667092
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: N1(C(=O)c2c(ncs2)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: O=C(c1scnc1C)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N3O3S/c1-12-20(28-10-22-12)21(25)24-9-15(14-2-3-16-17(8-14)27-11-26-16)19-18(24)13-4-6-23(19)7-5-13/h2-3,8,10,13,15,18-19H,4-7,9,11H2,1H3/t15-,18+,19+/m0/s1
• InChIKey: GPHKCBWAMNYLAZ-KFKAGJAMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.03153144
• LogD (pH = 7.4): 1.5060314
• Log P: 1.7540525
• 摩尔折射率: 105.329 cm^3
• 极化性: 40.72212 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.39
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 2