2-ethyl-9-(4-methylpyridine-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 600373
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1cnccc1C)c1ccccc1
• InChI: InChI=1S/C24H31N3O/c1-3-26-17-21(20-7-5-4-6-8-20)15-24(18-26)10-13-27(14-11-24)23(28)22-16-25-12-9-19(22)2/h4-9,12,16,21H,3,10-11,13-15,17-18H2,1-2H3
• InChIKey: HOVFZWJSNRJOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(4-methylpyridine-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-9-(4-methylpyridine-3-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-9-[(4-methyl-3-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): -0.19600062
• LogD (pH = 7.4): 1.054351
• Log P: 3.2590156
• 摩尔折射率: 114.6659 cm^3
• 极化性: 43.886368 Å^3
• 极化表面积: 36.44 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: 3.1
• LOG S: -4.6
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3