1-[1'-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 473387
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1n(C3CC3)ccc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cccn1C1CC1)nc[nH]2
• InChI: InChI=1S/C21H27N5O3/c1-29-13-18(27)26-10-6-16-19(23-14-22-16)21(26)7-11-24(12-8-21)20(28)17-3-2-9-25(17)15-4-5-15/h2-3,9,14-15H,4-8,10-13H2,1H3,(H,22,23)
• InChIKey: BFAWNNZWGKPCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1'-(1-cyclopropylpyrrole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76778615
• LogD (pH = 7.4): -0.32534027
• Log P: -0.3132467
• 摩尔折射率: 108.2322 cm^3
• 极化性: 40.899464 Å^3
• 极化表面积: 83.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.49
• 极化表面积: 83.46 Å^2
• 可自由旋转的化学键: 4