2-methoxy-1-[1'-(3-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 442661
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C1ON=C(C1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1ON=C(C1)C)nc[nH]2
• InChI: InChI=1S/C18H25N5O4/c1-12-9-14(27-21-12)17(25)22-7-4-18(5-8-22)16-13(19-11-20-16)3-6-23(18)15(24)10-26-2/h11,14H,3-10H2,1-2H3,(H,19,20)
• InChIKey: UECAFCRZMSDYCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349567
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9695637
• LogD (pH = 7.4): -1.5233415
• Log P: -1.5111996
• 摩尔折射率: 96.6428 cm^3
• 极化性: 37.211018 Å^3
• 极化表面积: 100.12 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: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.23
• 极化表面积: 100.12 Å^2
• 可自由旋转的化学键: 3