2-methoxy-1-{1'-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 348395
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@@H]1CC[C@@H](CC1)O)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@@H]1CC[C@@H](CC1)O)nc[nH]2
• InChI: InChI=1S/C20H30N4O4/c1-28-12-17(26)24-9-6-16-18(22-13-21-16)20(24)7-10-23(11-8-20)19(27)14-2-4-15(25)5-3-14/h13-15,25H,2-12H2,1H3,(H,21,22)/t14-,15+
• InChIKey: AOJVKLGSFJYPII-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1'-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: cis-4-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.584304
• LogD (pH = 7.4): -1.1418569
• Log P: -1.1297632
• 摩尔折射率: 103.6892 cm^3
• 极化性: 40.052994 Å^3
• 极化表面积: 98.76 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: 5
• 质子供体: 2
• Log P: -0.31
• LOG S: -3.09
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 3