2-{5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-7-ethyl-2,7-diazaspiro[4.4]nonane

• ChemBase编号: 520431
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(n[nH]c(c1)Cn1c2c(nc1)cc(c(c2)C)C)C(=O)N1CC2(CN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC2(C1)CCN(C2)C(=O)c1n[nH]c(c1)Cn1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C23H30N6O/c1-4-27-7-5-23(13-27)6-8-28(14-23)22(30)20-11-18(25-26-20)12-29-15-24-19-9-16(2)17(3)10-21(19)29/h9-11,15H,4-8,12-14H2,1-3H3,(H,25,26)
• InChIKey: WFCULNPDRLJCIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-7-ethyl-2,7-diazaspiro[4.4]nonane
• IUPAC传统名: 2-{5-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-7-ethyl-2,7-diazaspiro[4.4]nonane
• 别名: 1-({3-[(7-ethyl-2,7-diazaspiro[4.4]non-2-yl)carbonyl]-1H-pyrazol-5-yl}methyl)-5,6-dimethyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.677699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2556803
• LogD (pH = 7.4): 0.8190249
• Log P: 2.0955396
• 摩尔折射率: 119.5541 cm^3
• 极化性: 45.817554 Å^3
• 极化表面积: 70.05 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: 2.62
• LOG S: -4.92
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3