9-(4,6-dimethylpyridine-3-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 844888
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)c(cc(nc1)C)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1cnc(cc1C)C)c1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-18-13-19(2)25-15-22(18)23(28)27-11-9-24(10-12-27)14-21(16-26(3)17-24)20-7-5-4-6-8-20/h4-8,13,15,21H,9-12,14,16-17H2,1-3H3
• InChIKey: NNCIIROMNJZXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4,6-dimethylpyridine-3-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-(4,6-dimethylpyridine-3-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(4,6-dimethyl-3-pyridinyl)carbonyl]-2-methyl-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): -0.5388548
• LogD (pH = 7.4): 1.063036
• Log P: 3.0335777
• 摩尔折射率: 114.5088 cm^3
• 极化性: 43.808186 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: 3.03
• LOG S: -4.54
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2