(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(dimethyl-1,3-oxazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 546391
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1(C(=O)c2c(nc(o2)C)C)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: Cc1nc(c(o1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H25N3O4/c1-12-21(29-13(2)23-12)22(26)25-10-16(15-3-4-17-18(9-15)28-11-27-17)20-19(25)14-5-7-24(20)8-6-14/h3-4,9,14,16,19-20H,5-8,10-11H2,1-2H3/t16-,19+,20+/m0/s1
• InChIKey: HZNSJZOSYSILER-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(dimethyl-1,3-oxazole-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-(dimethyl-1,3-oxazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(2,4-dimethyl-1,3-oxazol-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): -0.99850446
• LogD (pH = 7.4): 0.6192722
• Log P: 0.9477775
• 摩尔折射率: 105.3641 cm^3
• 极化性: 40.690983 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.83
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 2