1-(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]-5-yl)ethan-1-one

• ChemBase编号: 738985
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)CC1=CC[C@H]3C[C@@H]1C3(C)C)nc[nH]2
• InChI: InChI=1S/C22H32N4O/c1-15(27)26-9-6-19-20(24-14-23-19)22(26)7-10-25(11-8-22)13-16-4-5-17-12-18(16)21(17,2)3/h4,14,17-18H,5-13H2,1-3H3,(H,23,24)/t17-,18-/m0/s1
• InChIKey: IMVUMTSJVMSJEQ-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-(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]-5-yl)ethan-1-one
• IUPAC传统名: 1-(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]-5-yl)ethanone
• 别名: 5-acetyl-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: 12.350104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1878397
• LogD (pH = 7.4): -0.28985354
• Log P: 1.1301476
• 摩尔折射率: 108.3286 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.4
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2