8-[(4-tert-butylphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 461295
• 分子式: C20H29NO2
• 平均质量: 315.44976
• 单一同位素质量: 315.21982917
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1ccc(cc1)C(C)(C)C)CCCO2
• InChI: InChI=1S/C20H29NO2/c1-19(2,3)17-7-5-16(6-8-17)15-21-13-12-20(10-4-14-23-20)11-9-18(21)22/h5-8H,4,9-15H2,1-3H3
• InChIKey: QVUKDAIKNPZVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-tert-butylphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(4-tert-butylphenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-(4-tert-butylbenzyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3159134
• LogD (pH = 7.4): 3.3159137
• Log P: 3.3159137
• 摩尔折射率: 93.4428 cm^3
• 极化性: 36.474903 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.64
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3