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

• ChemBase编号: 492002
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)CC1CC=CCC1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)CC1CCC=CC1)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H30N4O/c26-20(17-6-7-17)25-11-8-18-19(23-15-22-18)21(25)9-12-24(13-10-21)14-16-4-2-1-3-5-16/h1-2,15-17H,3-14H2,(H,22,23)
• InChIKey: IRAMTNJACLSIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(cyclohex-3-en-1-ylmethyl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(cyclohex-3-en-1-ylmethyl)-5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(cyclohex-3-en-1-ylmethyl)-5-(cyclopropylcarbonyl)-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): -1.9765629
• LogD (pH = 7.4): -0.39610288
• Log P: 1.622838
• 摩尔折射率: 104.3537 cm^3
• 极化性: 39.86373 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: 2.15
• LOG S: -3.62
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3