9-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 645586
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1cc(c(cc1)OC)CC=C
• Canonical SMILES: C=CCc1cc(ccc1OC)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C20H27NO4/c1-3-5-15-14-16(7-8-17(15)24-2)19(23)21-11-9-20(10-12-21)18(22)6-4-13-25-20/h3,7-8,14,18,22H,1,4-6,9-13H2,2H3
• InChIKey: NTKFGUIFWXUQMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-(3-allyl-4-methoxybenzoyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8725548
• LogD (pH = 7.4): 1.8725549
• Log P: 1.872555
• 摩尔折射率: 97.5489 cm^3
• 极化性: 37.390884 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.16
• LOG S: -3.56
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4