2-methoxy-1-{1'-[1-(propan-2-yl)pyrrolidine-3-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 582714
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C1CN(CC1)C(C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1CCN(C1)C(C)C)nc[nH]2
• InChI: InChI=1S/C21H33N5O3/c1-15(2)25-8-4-16(12-25)20(28)24-10-6-21(7-11-24)19-17(22-14-23-19)5-9-26(21)18(27)13-29-3/h14-16H,4-13H2,1-3H3,(H,22,23)
• InChIKey: MQVZZRCNXJKOON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[1-(propan-2-yl)pyrrolidine-3-carbonyl]-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-isopropylpyrrolidine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(1-isopropylpyrrolidin-3-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: 12.350891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7592664
• LogD (pH = 7.4): -3.1582978
• Log P: -0.88519937
• 摩尔折射率: 110.9562 cm^3
• 极化性: 42.764744 Å^3
• 极化表面积: 81.77 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.51
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4