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

• ChemBase编号: 683102
• 分子式: C18H24ClN5O2
• 平均质量: 377.86846
• 单一同位素质量: 377.16185271
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)CCc1cc(no1)Cl)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)CCc1onc(c1)Cl)nc[nH]2
• InChI: InChI=1S/C18H24ClN5O2/c1-2-24-8-5-14-17(21-12-20-14)18(24)6-9-23(10-7-18)16(25)4-3-13-11-15(19)22-26-13/h11-12H,2-10H2,1H3,(H,20,21)
• InChIKey: FXIDBNYPDHZPKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3104404
• LogD (pH = 7.4): 0.17872085
• Log P: 0.6792576
• 摩尔折射率: 101.504 cm^3
• 极化性: 38.033863 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.9
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4