3-[2-(dimethylamino)ethyl]-8-(quinolin-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 844596
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c3c(ncc1)cccc3)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C21H28N4O2/c1-23(2)13-14-25-16-21(27-20(25)26)8-11-24(12-9-21)15-17-7-10-22-19-6-4-3-5-18(17)19/h3-7,10H,8-9,11-16H2,1-2H3
• InChIKey: OQPPRVSNIIQGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(quinolin-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(quinolin-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-(quinolin-4-ylmethyl)-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): -4.238025
• LogD (pH = 7.4): -0.8134345
• Log P: 1.7161771
• 摩尔折射率: 105.8076 cm^3
• 极化性: 42.547447 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.6
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5