3-[3-(4-hydroxyphenyl)propanoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 754254
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)CCc1ccc(cc1)O)CC2
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C19H27N3O3/c1-21-12-2-11-20-18(25)19(21)9-13-22(14-10-19)17(24)8-5-15-3-6-16(23)7-4-15/h3-4,6-7,23H,2,5,8-14H2,1H3,(H,20,25)
• InChIKey: CRFPNUBSBZFXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-hydroxyphenyl)propanoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[3-(4-hydroxyphenyl)propanoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[3-(4-hydroxyphenyl)propanoyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 9.512922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8034896
• LogD (pH = 7.4): -0.08667753
• Log P: 0.28943434
• 摩尔折射率: 96.7539 cm^3
• 极化性: 37.364212 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 0.69
• LOG S: -1.73
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3