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

• ChemBase编号: 437456
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1nc(oc1)C
• Canonical SMILES: Cc1occ(n1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c1-13-22-16(11-25-13)9-24-10-17(15-2-3-18-19(8-15)27-12-26-18)21-20(24)14-4-6-23(21)7-5-14/h2-3,8,11,14,17,20-21H,4-7,9-10,12H2,1H3/t17-,20+,21+/m0/s1
• InChIKey: FYPDSXZHDMGLEE-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(2-methyl-1,3-oxazol-4-yl)methyl]-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-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]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): -1.4304878
• LogD (pH = 7.4): 0.33007753
• Log P: 1.6212825
• 摩尔折射率: 100.0438 cm^3
• 极化性: 39.336082 Å^3
• 极化表面积: 50.97 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: 6
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.14
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 3