1-{3,9-diazaspiro[5.5]undecan-3-yl}-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propan-1-one

• ChemBase编号: 468792
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1c(nnn1CCC(=O)N1CCC2(CC1)CCNCC2)c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCNCC2)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C19H26N6O/c26-17(24-14-9-19(10-15-24)7-11-20-12-8-19)6-13-25-22-18(21-23-25)16-4-2-1-3-5-16/h1-5,20H,6-15H2
• InChIKey: OSYUYAQYWGPPQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4768685
• LogD (pH = 7.4): -0.9179663
• Log P: 1.8774489
• 摩尔折射率: 123.4317 cm^3
• 极化性: 39.03471 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.85
• LOG S: -3.36
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4