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

• ChemBase编号: 318673
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CN1C(=O)CCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CN1CCCC1=O
• InChI: InChI=1S/C20H27N5O3/c26-16-2-1-8-24(16)12-17(27)23-10-6-20(7-11-23)18-15(21-13-22-18)5-9-25(20)19(28)14-3-4-14/h13-14H,1-12H2,(H,21,22)
• InChIKey: IXECVTDUEBKRTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.011787
• LogD (pH = 7.4): -1.5693277
• Log P: -1.5572335
• 摩尔折射率: 102.3588 cm^3
• 极化性: 39.222763 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.76
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3