(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-N-ethyl-N-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-sulfonamide

• ChemBase编号: 579692
• 分子式: C19H27N3O4S
• 平均质量: 393.50038
• 单一同位素质量: 393.17222736
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H27N3O4S/c1-3-20(2)27(23,24)22-11-15(14-4-5-16-17(10-14)26-12-25-16)19-18(22)13-6-8-21(19)9-7-13/h4-5,10,13,15,18-19H,3,6-9,11-12H2,1-2H3/t15-,18+,19+/m0/s1
• InChIKey: BIBRQFCWUXINJA-KFKAGJAMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.96721625
• LogD (pH = 7.4): 0.57147133
• Log P: 0.82042015
• 摩尔折射率: 101.9922 cm^3
• 极化性: 41.09469 Å^3
• 极化表面积: 62.32 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: 1.43
• LOG S: -2.28
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 2