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

• ChemBase编号: 732582
• 分子式: C21H32N4
• 平均质量: 340.50558
• 单一同位素质量: 340.26269704
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)CC1=CC[C@H]3C[C@@H]1C3(C)C)nc[nH]2
• InChI: InChI=1S/C21H32N4/c1-20(2)16-5-4-15(17(20)12-16)13-25-10-7-21(8-11-25)19-18(22-14-23-19)6-9-24(21)3/h4,14,16-17H,5-13H2,1-3H3,(H,22,23)/t16-,17-/m0/s1
• InChIKey: GQKAPRBEBWFKME-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2569613
• LogD (pH = 7.4): -0.116952464
• Log P: 1.9032532
• 摩尔折射率: 104.0574 cm^3
• 极化性: 40.12271 Å^3
• 极化表面积: 35.16 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: 3.39
• LOG S: -3.57
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 2