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

• ChemBase编号: 504669
• 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(Cc1ccncc1)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2ccncc2)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-2-26-18-23(16-21(22(26)27)20-6-4-3-5-7-20)10-14-25(15-11-23)17-19-8-12-24-13-9-19/h3-9,12-13,21H,2,10-11,14-18H2,1H3
• InChIKey: QYVGOLRAZPGKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-phenyl-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-4-phenyl-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-4-phenyl-9-(4-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): -0.3081531
• LogD (pH = 7.4): 1.4346521
• Log P: 2.6151116
• 摩尔折射率: 109.024 cm^3
• 极化性: 42.41549 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