9-[3-(2-methoxyphenyl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 722902
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)CCc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C19H27N3O3/c1-21-14-11-20-18(24)19(21)9-12-22(13-10-19)17(23)8-7-15-5-3-4-6-16(15)25-2/h3-6H,7-14H2,1-2H3,(H,20,24)
• InChIKey: SATIKOCQSPRTDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(2-methoxyphenyl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[3-(2-methoxyphenyl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[3-(2-methoxyphenyl)propanoyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.018762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7577289
• LogD (pH = 7.4): 0.4281682
• Log P: 0.5164461
• 摩尔折射率: 96.3708 cm^3
• 极化性: 37.43524 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: 0.95
• LOG S: -2.53
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4