9-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 736226
• 分子式: C19H26N8O2
• 平均质量: 398.46214
• 单一同位素质量: 398.21787211
• SMILES: n1(c(nnn1)N)CC(=O)N1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)Cn1nnnc1N
• InChI: InChI=1S/C19H26N8O2/c20-18-22-23-24-27(18)13-17(29)25-10-6-19(7-11-25)5-3-16(28)26(14-19)9-4-15-2-1-8-21-12-15/h1-2,8,12H,3-7,9-11,13-14H2,(H2,20,22,24)
• InChIKey: KPRQCFKEOYUYPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-amino-1H-tetrazol-1-yl)acetyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.289204
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0844474
• LogD (pH = 7.4): -0.9948715
• Log P: -0.99356616
• 摩尔折射率: 119.7813 cm^3
• 极化性: 40.19582 Å^3
• 极化表面积: 123.13 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: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -1.47
• 极化表面积: 123.13 Å^2
• 可自由旋转的化学键: 5