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

• ChemBase编号: 601551
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1n(ccn1)C(C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1nccn1C(C)C)nc[nH]2
• InChI: InChI=1S/C20H30N6O2/c1-15(2)25-11-7-21-17(25)12-24-9-5-20(6-10-24)19-16(22-14-23-19)4-8-26(20)18(27)13-28-3/h7,11,14-15H,4-6,8-10,12-13H2,1-3H3,(H,22,23)
• InChIKey: ORFCGFVZNGBAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(1'-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one
• IUPAC传统名: 1-{1'-[(1-isopropylimidazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1'-[(1-isopropyl-1H-imidazol-2-yl)methyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0333085
• LogD (pH = 7.4): -0.5487966
• Log P: -0.40721273
• 摩尔折射率: 107.5048 cm^3
• 极化性: 41.23245 Å^3
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.46
• 极化表面积: 79.28 Å^2
• 可自由旋转的化学键: 5