5-cyclopropanecarbonyl-1'-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 666702
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)CC1=CC[C@H]3C[C@@H]1C3(C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C24H34N4O/c1-23(2)18-6-5-17(19(23)13-18)14-27-11-8-24(9-12-27)21-20(25-15-26-21)7-10-28(24)22(29)16-3-4-16/h5,15-16,18-19H,3-4,6-14H2,1-2H3,(H,25,26)/t18-,19-/m0/s1
• InChIKey: GDVBUKOQLQRCLP-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.3501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4080414
• LogD (pH = 7.4): 0.4899433
• Log P: 1.9099438
• 摩尔折射率: 115.7278 cm^3
• 极化性: 44.660976 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: 3.31
• LOG S: -4.9
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3