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

• ChemBase编号: 593814
• 分子式: C18H24Cl2N2O
• 平均质量: 355.30196
• 单一同位素质量: 354.12656876
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)C)Cl)Cl)CC2)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)Cc1ccc(c(c1Cl)Cl)C
• InChI: InChI=1S/C18H24Cl2N2O/c1-13-3-4-14(17(20)16(13)19)11-22-9-7-18(8-10-22)6-5-15(23)21(2)12-18/h3-4H,5-12H2,1-2H3
• InChIKey: NLMIXQBRRKTEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,3-dichloro-4-methylphenyl)methyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2,3-dichloro-4-methylphenyl)methyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,3-dichloro-4-methylbenzyl)-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4614475
• LogD (pH = 7.4): 3.1257539
• Log P: 3.5206966
• 摩尔折射率: 96.4136 cm^3
• 极化性: 37.397175 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.76
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2