3-chloro-5-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 354829
• 分子式: C18H22ClN5O2
• 平均质量: 375.85258
• 单一同位素质量: 375.14620265
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1c[nH]c(=O)c(c1)Cl)nc[nH]2
• InChI: InChI=1S/C18H22ClN5O2/c1-2-24-6-3-14-15(22-11-21-14)18(24)4-7-23(8-5-18)17(26)12-9-13(19)16(25)20-10-12/h9-11H,2-8H2,1H3,(H,20,25)(H,21,22)
• InChIKey: DMAKVVBUDVDURG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-({5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1H-pyridin-2-one
• 别名: 3-chloro-5-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.257093
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2355926
• LogD (pH = 7.4): -0.7432368
• Log P: -0.40980813
• 摩尔折射率: 101.0336 cm^3
• 极化性: 37.853836 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.75
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 2