8-[(3,5-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 396952
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C18H25NO4/c1-21-15-10-14(11-16(12-15)22-2)13-19-8-7-18(5-3-9-23-18)6-4-17(19)20/h10-12H,3-9,13H2,1-2H3
• InChIKey: PRRWRNQSYJNYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(3,5-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-(3,5-dimethoxybenzyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4555147
• LogD (pH = 7.4): 1.4555148
• Log P: 1.4555148
• 摩尔折射率: 87.7033 cm^3
• 极化性: 34.22922 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.98
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 4