7-[(3-methylphenyl)methyl]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 558312
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(C(=O)CCn2nnnc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)C(=O)CCn1cnnn1
• InChI: InChI=1S/C20H26N6O2/c1-16-4-2-5-17(12-16)13-24-9-3-7-20(19(24)28)8-11-25(14-20)18(27)6-10-26-15-21-22-23-26/h2,4-5,12,15H,3,6-11,13-14H2,1H3
• InChIKey: DVPGPNAFIIKTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-methylphenyl)methyl]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3-methylphenyl)methyl]-2-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-2-[3-(1H-tetrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8979205
• LogD (pH = 7.4): 0.8979208
• Log P: 0.8979208
• 摩尔折射率: 118.2009 cm^3
• 极化性: 39.838566 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.19
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5