(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-N-tert-butyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase编号: 686026
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)NC(C)(C)C)[C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)NC(C)(C)C
• InChI: InChI=1S/C21H29N3O3/c1-21(2,3)22-20(25)24-11-15(14-4-5-16-17(10-14)27-12-26-16)19-18(24)13-6-8-23(19)9-7-13/h4-5,10,13,15,18-19H,6-9,11-12H2,1-3H3,(H,22,25)/t15-,18-,19-/m1/s1
• InChIKey: XLUFLLOQUNSFAN-ATZDWAIDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-N-tert-butyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-N-tert-butyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (3S*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-N-(tert-butyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.914324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42589697
• LogD (pH = 7.4): 1.3198962
• Log P: 1.9213659
• 摩尔折射率: 102.4535 cm^3
• 极化性: 40.26201 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.82
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2