1,3,3-trimethyl-6-[2-(morpholin-4-yl)-6-phenylpyridine-3-carbonyl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 455540
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: N1(C(=O)c2c(nc(cc2)c2ccccc2)N2CCOCC2)C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(c1ccc(nc1N1CCOCC1)c1ccccc1)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C26H33N3O2/c1-25(2)15-20-16-26(3,17-25)18-29(20)24(30)21-9-10-22(19-7-5-4-6-8-19)27-23(21)28-11-13-31-14-12-28/h4-10,20H,11-18H2,1-3H3
• InChIKey: VVPCIWRBKKYZJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,3-trimethyl-6-[2-(morpholin-4-yl)-6-phenylpyridine-3-carbonyl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: 1,3,3-trimethyl-6-[2-(morpholin-4-yl)-6-phenylpyridine-3-carbonyl]-6-azabicyclo[3.2.1]octane
• 别名: 1,3,3-trimethyl-6-{[2-(4-morpholinyl)-6-phenyl-3-pyridinyl]carbonyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7370543
• LogD (pH = 7.4): 4.781257
• Log P: 4.7818513
• 摩尔折射率: 123.9287 cm^3
• 极化性: 48.657383 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 5.42
• LOG S: -5.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3