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

• ChemBase编号: 396301
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(cc(cc1)C)OC)CCC2)C
• Canonical SMILES: COc1cc(C)ccc1CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H24N2O3/c1-13-5-6-14(15(9-13)21-3)10-19-8-4-7-17(12-19)11-18(2)16(20)22-17/h5-6,9H,4,7-8,10-12H2,1-3H3
• InChIKey: JTTTVZFSFQGKAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13580132
• LogD (pH = 7.4): 1.6306903
• Log P: 2.353031
• 摩尔折射率: 85.1508 cm^3
• 极化性: 33.15351 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.34
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3