4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 359362
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C20H29N3O3/c1-22-13-14-23(15-20(22)10-9-18(24)21-12-11-20)19(25)8-7-16-5-3-4-6-17(16)26-2/h3-6H,7-15H2,1-2H3,(H,21,24)
• InChIKey: JCWUMCZEUQQHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[3-(2-methoxyphenyl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.490123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7931226
• LogD (pH = 7.4): -0.0285436
• Log P: 0.6777819
• 摩尔折射率: 100.8096 cm^3
• 极化性: 39.27449 Å^3
• 极化表面积: 61.88 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: 1.06
• LOG S: -2.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4