N-{[8-(quinolin-6-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 386181
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(Cc2cc3c(nccc3)cc2)CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H27N3O2/c1-16(25)23-14-19-6-7-21(26-19)8-11-24(12-9-21)15-17-4-5-20-18(13-17)3-2-10-22-20/h2-5,10,13,19H,6-9,11-12,14-15H2,1H3,(H,23,25)
• InChIKey: HKJNULNDAVHHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(quinolin-6-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: N-{[8-(quinolin-6-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: N-{[8-(6-quinolinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.756767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4661702
• LogD (pH = 7.4): 0.31575578
• Log P: 1.4446794
• 摩尔折射率: 101.4919 cm^3
• 极化性: 41.022953 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.56
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4