2-methoxy-N-{[8-(quinolin-7-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 418803
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(Cc2cc3ncccc3cc2)CCC2(OC(CNC(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C22H29N3O3/c1-27-16-21(26)24-14-19-6-7-22(28-19)8-11-25(12-9-22)15-17-4-5-18-3-2-10-23-20(18)13-17/h2-5,10,13,19H,6-9,11-12,14-16H2,1H3,(H,24,26)
• InChIKey: PZUHPKCMXZYQIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[8-(quinolin-7-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-methoxy-N-{[8-(quinolin-7-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-methoxy-N-{[8-(7-quinolinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.13644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6047983
• LogD (pH = 7.4): 0.14973369
• Log P: 1.2705579
• 摩尔折射率: 107.9453 cm^3
• 极化性: 43.543396 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.35
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5