1'-(1H-indole-2-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 370947
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cc3c([nH]1)cccc3)nc[nH]2
• InChI: InChI=1S/C22H27N5O/c1-2-10-27-11-7-18-20(24-15-23-18)22(27)8-12-26(13-9-22)21(28)19-14-16-5-3-4-6-17(16)25-19/h3-6,14-15,25H,2,7-13H2,1H3,(H,23,24)
• InChIKey: IPEKQUJFOSOLPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1H-indole-2-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(1H-indole-2-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(1H-indol-2-ylcarbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.237666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4542458
• LogD (pH = 7.4): 1.0986487
• Log P: 1.8429481
• 摩尔折射率: 111.0 cm^3
• 极化性: 43.192017 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.99
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3