7-[(3-hydroxy-4-methoxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 557103
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(c(cc1)OC)O)CCC2)C
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C16H22N2O4/c1-17-10-16(22-15(17)20)6-3-7-18(11-16)9-12-4-5-14(21-2)13(19)8-12/h4-5,8,19H,3,6-7,9-11H2,1-2H3
• InChIKey: STDKUBLWFJBSBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-hydroxy-4-methoxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(3-hydroxy-4-methoxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(3-hydroxy-4-methoxybenzyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.855436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5652228
• LogD (pH = 7.4): 1.1124004
• Log P: 1.5360442
• 摩尔折射率: 82.0905 cm^3
• 极化性: 32.01689 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -1.15
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3