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

• ChemBase编号: 430486
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)OCC)C)OCC)CC2)C
• Canonical SMILES: CCOc1c(ccc(c1C)OCC)CN1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C22H34N2O3/c1-5-26-19-8-7-18(21(17(19)3)27-6-2)15-24-13-11-22(12-14-24)10-9-20(25)23(4)16-22/h7-8H,5-6,9-16H2,1-4H3
• InChIKey: YVLAIXHROZOIPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,4-diethoxy-3-methylphenyl)methyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2,4-diethoxy-3-methylphenyl)methyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,4-diethoxy-3-methylbenzyl)-2-methyl-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): -0.07254301
• LogD (pH = 7.4): 1.6934497
• Log P: 2.7108808
• 摩尔折射率: 109.2276 cm^3
• 极化性: 42.342983 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.66
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6