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

• ChemBase编号: 715394
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(N1C(=O)CCC1)C)CC2
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H29N5O3/c1-14(25-9-2-3-17(25)27)19(28)24-11-7-21(8-12-24)18-16(22-13-23-18)6-10-26(21)20(29)15-4-5-15/h13-15H,2-12H2,1H3,(H,22,23)
• InChIKey: LPWWGOTVAMWBCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-1-oxopropan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-1-oxopropan-2-yl)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]-1-methyl-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): -1.4430227
• LogD (pH = 7.4): -1.0005635
• Log P: -0.9884692
• 摩尔折射率: 106.8527 cm^3
• 极化性: 41.054794 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: -0.32
• LOG S: -3.15
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3