1-{7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-phenylethane-1,2-dione

• ChemBase编号: 458971
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)C(=O)c1ccccc1)CC2
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C18H23N3O3/c1-20-11-5-10-19-17(24)18(20)8-12-21(13-9-18)16(23)15(22)14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3,(H,19,24)
• InChIKey: RCFJIFBOJOPPEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-phenylethane-1,2-dione
• IUPAC传统名: 1-{7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-phenylethane-1,2-dione
• 别名: 7-methyl-3-[oxo(phenyl)acetyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.87314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.425882
• LogD (pH = 7.4): -0.0037669498
• Log P: 0.16900183
• 摩尔折射率: 91.0621 cm^3
• 极化性: 34.972534 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.77
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2