5-cyclopropanecarbonyl-1'-(1H-indole-6-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 555363
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc3[nH]ccc3cc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)[nH]cc3)nc[nH]2)C1CC1
• InChI: InChI=1S/C23H25N5O2/c29-21(17-4-1-15-5-9-24-19(15)13-17)27-11-7-23(8-12-27)20-18(25-14-26-20)6-10-28(23)22(30)16-2-3-16/h1,4-5,9,13-14,16,24H,2-3,6-8,10-12H2,(H,25,26)
• InChIKey: LHHQXNBVKVQGKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5957536
• LogD (pH = 7.4): 1.0382129
• Log P: 1.0503073
• 摩尔折射率: 113.5203 cm^3
• 极化性: 44.047047 Å^3
• 极化表面积: 85.09 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: 2
• Log P: 0.44
• LOG S: -2.52
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 2