2-[2-(dimethylamino)ethyl]-8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 681469
• 分子式: C18H31N7O2
• 平均质量: 377.48444
• 单一同位素质量: 377.25392327
• SMILES: n1nn(c(n1)C)CCC(=O)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)CCn2nnnc2C)CCC1=O)C
• InChI: InChI=1S/C18H31N7O2/c1-15-19-20-21-25(15)10-6-17(27)23-9-4-7-18(13-23)8-5-16(26)24(14-18)12-11-22(2)3/h4-14H2,1-3H3
• InChIKey: DBKPZWNETXIHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.9644
• LogD (pH = 7.4): -2.2090857
• Log P: -1.1097227
• 摩尔折射率: 115.4021 cm^3
• 极化性: 39.159798 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.78
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6