9-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 347803
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)c2NCCCc2ccc1
• Canonical SMILES: O=C(c1cccc2c1NCCC2)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C19H26N2O3/c22-16-7-3-13-24-19(16)8-11-21(12-9-19)18(23)15-6-1-4-14-5-2-10-20-17(14)15/h1,4,6,16,20,22H,2-3,5,7-13H2
• InChIKey: FCXBRQFSBRCRHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5374733
• LogD (pH = 7.4): 1.5388728
• Log P: 1.5388908
• 摩尔折射率: 94.9028 cm^3
• 极化性: 35.457527 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.15
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 1