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

• ChemBase编号: 495121
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CN1C(=O)CCC1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CN1CCCC1=O)nc[nH]2
• InChI: InChI=1S/C19H27N5O3/c1-2-15(25)24-9-5-14-18(21-13-20-14)19(24)6-10-22(11-7-19)17(27)12-23-8-3-4-16(23)26/h13H,2-12H2,1H3,(H,20,21)
• InChIKey: XGFOEHVBCNXASJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-oxo-2-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)pyrrolidin-2-one
• 别名: 1-[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): -2.0910487
• LogD (pH = 7.4): -1.6485882
• Log P: -1.6364938
• 摩尔折射率: 99.5865 cm^3
• 极化性: 38.10663 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: -0.5
• LOG S: -2.81
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3