5-cyclobutanecarbonyl-1'-(cyclohex-3-en-1-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 860384
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)CC1CC=CCC1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)CC1CCC=CC1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C22H32N4O/c27-21(18-7-4-8-18)26-12-9-19-20(24-16-23-19)22(26)10-13-25(14-11-22)15-17-5-2-1-3-6-17/h1-2,16-18H,3-15H2,(H,23,24)
• InChIKey: HJNYITODWTUBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(cyclohex-3-en-1-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(cyclohex-3-en-1-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-(cyclohex-3-en-1-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.3504925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5319947
• LogD (pH = 7.4): 0.04846578
• Log P: 2.0674067
• 摩尔折射率: 108.9547 cm^3
• 极化性: 41.70603 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.21
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3