2-cyclopentyl-9-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 354604
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1nn(c(n1)C)CCC(=O)N1CCC2(CN(C(=O)CC2)C2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1)CCn1nnnc1C
• InChI: InChI=1S/C19H30N6O2/c1-15-20-21-22-25(15)11-7-17(26)23-12-9-19(10-13-23)8-6-18(27)24(14-19)16-4-2-3-5-16/h16H,2-14H2,1H3
• InChIKey: HMEKSFPTNFHHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07042584
• LogD (pH = 7.4): 0.07042719
• Log P: 0.07042721
• 摩尔折射率: 113.9502 cm^3
• 极化性: 38.746323 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.48
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4