8-[2-(3-methylphenyl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 670771
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1cc(ccc1)C)CCC2)Cc1ccncc1
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C24H29N3O2/c1-19-4-2-5-21(14-19)15-23(29)26-13-3-9-24(17-26)10-6-22(28)27(18-24)16-20-7-11-25-12-8-20/h2,4-5,7-8,11-12,14H,3,6,9-10,13,15-18H2,1H3
• InChIKey: GASKCLFFVDOYMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(3-methylphenyl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(3-methylphenyl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3-methylphenyl)acetyl]-2-(pyridin-4-ylmethyl)-2,8-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): 2.2024724
• LogD (pH = 7.4): 2.310457
• Log P: 2.3120766
• 摩尔折射率: 113.4862 cm^3
• 极化性: 43.841267 Å^3
• 极化表面积: 53.51 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: 2.38
• LOG S: -2.79
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4