1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one

• ChemBase编号: 347283
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(nnnc1)c1ccc(OCC(=O)N2CCC3(CCC2)CCNCC3)cc1
• Canonical SMILES: O=C(N1CCCC2(CC1)CCNCC2)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H26N6O2/c26-18(24-12-1-6-19(9-13-24)7-10-20-11-8-19)14-27-17-4-2-16(3-5-17)25-15-21-22-23-25/h2-5,15,20H,1,6-14H2
• InChIKey: NGLXIXLJAQVLCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one
• IUPAC传统名: 1-{3,9-diazaspiro[5.6]dodecan-9-yl}-2-[4-(1,2,3,4-tetrazol-1-yl)phenoxy]ethanone
• 别名: 9-{[4-(1H-tetrazol-1-yl)phenoxy]acetyl}-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 16.586517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5174968
• LogD (pH = 7.4): -2.044341
• Log P: 0.71344846
• 摩尔折射率: 104.1532 cm^3
• 极化性: 39.716 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.87
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4