9-{[2-(butan-2-yloxy)-3-methoxyphenyl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 392750
• 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(OC(CC)C)c(OC)ccc1)CC2)C
• Canonical SMILES: CCC(Oc1c(cccc1OC)CN1CCC2(CC1)CCC(=O)N(C2)C)C
• InChI: InChI=1S/C22H34N2O3/c1-5-17(2)27-21-18(7-6-8-19(21)26-4)15-24-13-11-22(12-14-24)10-9-20(25)23(3)16-22/h6-8,17H,5,9-16H2,1-4H3
• InChIKey: UJTHVGJZEZOOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[2-(butan-2-yloxy)-3-methoxyphenyl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[3-methoxy-2-(sec-butoxy)phenyl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-sec-butoxy-3-methoxybenzyl)-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): 0.12108111
• LogD (pH = 7.4): 1.8950577
• Log P: 2.7797487
• 摩尔折射率: 108.3806 cm^3
• 极化性: 42.420017 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: 3.1
• LOG S: -4.58
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6