2-methyl-9-(6-methylpyridine-2-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 343548
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C(=O)(N1CCC2(CC(CN(C2)C)c2ccccc2)CC1)c1nc(ccc1)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1cccc(n1)C)c1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-18-7-6-10-21(24-18)22(27)26-13-11-23(12-14-26)15-20(16-25(2)17-23)19-8-4-3-5-9-19/h3-10,20H,11-17H2,1-2H3
• InChIKey: LGXKUUODEOIELF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(6-methylpyridine-2-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-9-(6-methylpyridine-2-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-methyl-9-[(6-methyl-2-pyridinyl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4422902
• LogD (pH = 7.4): 0.93923503
• Log P: 2.9060066
• 摩尔折射率: 109.0956 cm^3
• 极化性: 42.04788 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2