2-ethyl-4-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 657116
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1cnccc1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cccnc2)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-2-26-18-23(15-21(22(26)27)20-8-4-3-5-9-20)10-13-25(14-11-23)17-19-7-6-12-24-16-19/h3-9,12,16,21H,2,10-11,13-15,17-18H2,1H3
• InChIKey: OITJRBGYPHKOCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-4-phenyl-9-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-4-phenyl-9-(3-pyridinylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23461117
• LogD (pH = 7.4): 1.5220357
• Log P: 2.6151116
• 摩尔折射率: 109.024 cm^3
• 极化性: 42.41575 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4