3-[2-(dimethylamino)ethyl]-8-(quinoline-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 631190
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc3c(nc1)cccc3)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C21H26N4O3/c1-23(2)11-12-25-15-21(28-20(25)27)7-9-24(10-8-21)19(26)17-13-16-5-3-4-6-18(16)22-14-17/h3-6,13-14H,7-12,15H2,1-2H3
• InChIKey: NTOBPSKAEGOZHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(quinoline-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(quinoline-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-(quinolin-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.780436
• LogD (pH = 7.4): -0.023271978
• Log P: 1.0727727
• 摩尔折射率: 106.1367 cm^3
• 极化性: 42.002678 Å^3
• 极化表面积: 65.98 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: 0
• Log P: 1.39
• LOG S: -3.17
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4