1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(morpholin-4-yl)propan-1-one

• ChemBase编号: 471436
• 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)CCN1CCOCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CCN1CCOCC1
• InChI: InChI=1S/C21H31N5O3/c27-18(4-7-24-11-13-29-14-12-24)25-9-5-21(6-10-25)19-17(22-15-23-19)3-8-26(21)20(28)16-1-2-16/h15-16H,1-14H2,(H,22,23)
• InChIKey: OFVYPLQZOGQXFW-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}-3-(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}-3-(morpholin-4-yl)propan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-(3-morpholin-4-ylpropanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.086999
• LogD (pH = 7.4): -1.1933467
• Log P: -0.99261844
• 摩尔折射率: 108.9662 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: 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: -3.07
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4