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

• ChemBase编号: 739557
• 分子式: C18H26N8O2
• 平均质量: 386.45144
• 单一同位素质量: 386.21787211
• SMILES: n1nn(cn1)CCC(=O)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)CCn1cnnn1
• InChI: InChI=1S/C18H26N8O2/c27-16-1-4-18(12-25(16)7-2-15-11-19-13-20-15)5-9-24(10-6-18)17(28)3-8-26-14-21-22-23-26/h11,13-14H,1-10,12H2,(H,19,20)
• InChIKey: IPJWKEJTAJHBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-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-(1H-imidazol-4-yl)ethyl]-9-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-9-[3-(1H-tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2718725
• LogD (pH = 7.4): -1.5348575
• Log P: -1.4828516
• 摩尔折射率: 114.8409 cm^3
• 极化性: 38.636288 Å^3
• 极化表面积: 112.9 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: 1
• Log P: -0.76
• LOG S: -2.68
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 6