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

• ChemBase编号: 709363
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1c(cc(cc1)OC)C)CCC2)Cc1ccncc1
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C24H31N3O2/c1-19-14-22(29-2)5-4-21(19)16-26-13-3-9-24(17-26)10-6-23(28)27(18-24)15-20-7-11-25-12-8-20/h4-5,7-8,11-12,14H,3,6,9-10,13,15-18H2,1-2H3
• InChIKey: WTSPCUVYJXSJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxy-2-methylphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(4-methoxy-2-methylphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(4-methoxy-2-methylbenzyl)-2-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42806795
• LogD (pH = 7.4): 1.315731
• Log P: 2.8176441
• 摩尔折射率: 115.5689 cm^3
• 极化性: 44.839108 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.0
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5