5-propyl-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 377058
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)[C@@H]1NCc3c(C1)cccc3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)[C@@H]1NCc3c(C1)cccc3)nc[nH]2
• InChI: InChI=1S/C23H31N5O/c1-2-10-28-11-7-19-21(26-16-25-19)23(28)8-12-27(13-9-23)22(29)20-14-17-5-3-4-6-18(17)15-24-20/h3-6,16,20,24H,2,7-15H2,1H3,(H,25,26)/t20-/m1/s1
• InChIKey: MAIFQHQPOHZFEQ-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-propyl-1'-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-propyl-1'-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1639154
• LogD (pH = 7.4): 0.110939346
• Log P: 1.454779
• 摩尔折射率: 115.1673 cm^3
• 极化性: 44.509277 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.74
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3