1-(1'-{[6-(dimethylamino)pyridin-3-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one

• ChemBase编号: 476402
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(CC2)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1ccc(nc1)N(C)C)nc[nH]2
• InChI: InChI=1S/C21H30N6O/c1-4-19(28)27-10-7-17-20(24-15-23-17)21(27)8-11-26(12-9-21)14-16-5-6-18(22-13-16)25(2)3/h5-6,13,15H,4,7-12,14H2,1-3H3,(H,23,24)
• InChIKey: SHPIKKBLSBPGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{[6-(dimethylamino)pyridin-3-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• IUPAC传统名: 1-(1'-{[6-(dimethylamino)pyridin-3-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• 别名: N,N-dimethyl-5-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)methyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 12.349995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6242429
• LogD (pH = 7.4): 0.362356
• Log P: 1.0005182
• 摩尔折射率: 111.9176 cm^3
• 极化性: 42.18718 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.61
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 4