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

• ChemBase编号: 539459
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(ccn1)CC)CN1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H30N6O/c1-2-25-12-8-22-18(25)14-24-10-6-20(7-11-24)5-3-19(27)26(15-20)9-4-17-13-21-16-23-17/h8,12-13,16H,2-7,9-11,14-15H2,1H3,(H,21,23)
• InChIKey: LDNNHHUCMXZFMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3638222
• LogD (pH = 7.4): -0.11326018
• Log P: 0.2588541
• 摩尔折射率: 105.4345 cm^3
• 极化性: 40.530067 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.46
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6