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

• ChemBase编号: 443951
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)C(N1C(=O)CCC1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(N1CCCC1=O)C)nc[nH]2
• InChI: InChI=1S/C20H29N5O3/c1-3-16(26)25-10-6-15-18(22-13-21-15)20(25)7-11-23(12-8-20)19(28)14(2)24-9-4-5-17(24)27/h13-14H,3-12H2,1-2H3,(H,21,22)
• InChIKey: QBDAQRPSIKCDPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5222845
• LogD (pH = 7.4): -1.0798239
• Log P: -1.0677296
• 摩尔折射率: 104.0804 cm^3
• 极化性: 39.938778 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: -0.15
• LOG S: -3.21
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3