2-[2-(pyridin-3-yl)ethyl]-9-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 376885
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: n1nn(cn1)CCC(=O)N1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)CCn1cnnn1
• InChI: InChI=1S/C20H27N7O2/c28-18-3-6-20(15-26(18)10-4-17-2-1-9-21-14-17)7-12-25(13-8-20)19(29)5-11-27-16-22-23-24-27/h1-2,9,14,16H,3-8,10-13,15H2
• InChIKey: DEOPTVMHGJIGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(pyridin-3-yl)ethyl]-9-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(pyridin-3-yl)ethyl]-9-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-pyridin-3-ylethyl)-9-[3-(1H-tetrazol-1-yl)propanoyl]-2,9-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): -0.7027584
• LogD (pH = 7.4): -0.61318284
• Log P: -0.6118775
• 摩尔折射率: 120.307 cm^3
• 极化性: 40.878105 Å^3
• 极化表面积: 97.11 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: 0.13
• LOG S: -2.22
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 6