5-cyclopropanecarbonyl-1'-[(1-methyl-1H-indol-6-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 661334
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1cc2n(ccc2cc1)C
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccc3c(c1)n(C)cc3)nc[nH]2)C1CC1
• InChI: InChI=1S/C24H29N5O/c1-27-10-6-18-3-2-17(14-21(18)27)15-28-12-8-24(9-13-28)22-20(25-16-26-22)7-11-29(24)23(30)19-4-5-19/h2-3,6,10,14,16,19H,4-5,7-9,11-13,15H2,1H3,(H,25,26)
• InChIKey: PSAKGUWSCFLQOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[(1-methyl-1H-indol-6-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(1-methylindol-6-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(1-methyl-1H-indol-6-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.350044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2195764
• LogD (pH = 7.4): 0.7427634
• Log P: 1.9173876
• 摩尔折射率: 118.0879 cm^3
• 极化性: 46.35186 Å^3
• 极化表面积: 57.16 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.59
• 极化表面积: 57.16 Å^2