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

• ChemBase编号: 683622
• 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(Cc1c(cc(cc1)C)OC)CC2)Cc1ncccc1
• Canonical SMILES: COc1cc(C)ccc1CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C24H31N3O2/c1-19-6-7-20(22(15-19)29-2)16-26-13-10-24(11-14-26)9-8-23(28)27(18-24)17-21-5-3-4-12-25-21/h3-7,12,15H,8-11,13-14,16-18H2,1-2H3
• InChIKey: DZTVDINHMFUGAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-methoxy-4-methylphenyl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2-methoxy-4-methylphenyl)methyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-methoxy-4-methylbenzyl)-2-(pyridin-2-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): -0.23344703
• LogD (pH = 7.4): 1.5136318
• Log P: 2.7432086
• 摩尔折射率: 115.2007 cm^3
• 极化性: 44.840214 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