1'-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 727436
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1cc3c(cc1OC)CCC3)CC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H28N4O2/c1-25-9-6-18-20(24-14-23-18)22(25)7-10-26(11-8-22)21(27)17-12-15-4-3-5-16(15)13-19(17)28-2/h12-14H,3-11H2,1-2H3,(H,23,24)
• InChIKey: JFSAGXKNUOQSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(6-methoxy-2,3-dihydro-1H-indene-5-carbonyl)-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)carbonyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.069191106
• LogD (pH = 7.4): 1.4614372
• Log P: 1.794869
• 摩尔折射率: 110.1078 cm^3
• 极化性: 41.449112 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.68
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 2