5-methyl-1'-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 617268
• 分子式: C24H29N5
• 平均质量: 387.52056
• 单一同位素质量: 387.24229595
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(c1nc3c(cc4c(c3)CCC4)c(c1)C)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)c1cc(C)c3c(n1)cc1c(c3)CCC1)nc[nH]2
• InChI: InChI=1S/C24H29N5/c1-16-12-22(27-21-14-18-5-3-4-17(18)13-19(16)21)29-10-7-24(8-11-29)23-20(25-15-26-23)6-9-28(24)2/h12-15H,3-11H2,1-2H3,(H,25,26)
• InChIKey: FNVNJCOTOWWBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0196608
• LogD (pH = 7.4): 3.5064697
• Log P: 4.0281253
• 摩尔折射率: 118.4774 cm^3
• 极化性: 45.64072 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.35
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 1