N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}-N-(quinolin-2-ylmethyl)acetamide

• ChemBase编号: 468612
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(=O)N(CC(=O)N(Cc2nc3c(cc2)cccc3)C)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N(Cc1ccc2c(n1)cccc2)C)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C20H24N4O3/c1-23(12-16-7-6-15-4-2-3-5-17(15)22-16)18(25)13-24-14-20(27-19(24)26)8-10-21-11-9-20/h2-7,21H,8-14H2,1H3
• InChIKey: VCOJNHDPXSNLSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}-N-(quinolin-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}-N-(quinolin-2-ylmethyl)acetamide
• 别名: N-methyl-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)-N-(quinolin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.35863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6873746
• LogD (pH = 7.4): -1.745271
• Log P: 0.5143494
• 摩尔折射率: 99.6718 cm^3
• 极化性: 40.3723 Å^3
• 极化表面积: 74.77 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: 1.26
• LOG S: -2.96
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4