9-[(4-methoxy-3-methylphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 670928
• 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)CCN(Cc1cc(c(cc1)OC)C)CC2)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C24H31N3O2/c1-19-15-21(3-4-22(19)29-2)16-26-13-9-24(10-14-26)8-5-23(28)27(18-24)17-20-6-11-25-12-7-20/h3-4,6-7,11-12,15H,5,8-10,13-14,16-18H2,1-2H3
• InChIKey: KPMBRAZUMUMSSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methoxy-3-methylphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methoxy-3-methylphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-methoxy-3-methylbenzyl)-2-(pyridin-4-ylmethyl)-2,9-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): -0.57914907
• LogD (pH = 7.4): 1.1773626
• Log P: 2.6617367
• 摩尔折射率: 115.7229 cm^3
• 极化性: 44.839725 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: 2.48
• LOG S: -2.89
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5