1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(morpholin-4-yl)propan-1-one

• ChemBase编号: 476551
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(N1CCOCC1)C)CC2
• Canonical SMILES: CC(C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)N1CCOCC1
• InChI: InChI=1S/C21H31N5O3/c1-15(24-10-12-29-13-11-24)19(27)25-8-5-21(6-9-25)18-17(22-14-23-18)4-7-26(21)20(28)16-2-3-16/h14-16H,2-13H2,1H3,(H,22,23)
• InChIKey: AXCZKXSTDQXBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(morpholin-4-yl)propan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-(2-morpholin-4-ylpropanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.09
• LOG S: -3.51
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.7653266
• LogD (pH = 7.4): -0.6915285
• Log P: -0.6608669
• 摩尔折射率: 108.7607 cm^3
• 极化性: 42.045128 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1