8-(quinolin-8-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 712708
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1c2ncccc2ccc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1cccc3c1nccc3)CCCO2
• InChI: InChI=1S/C19H22N2O2/c22-17-7-9-19(8-3-13-23-19)10-12-21(17)14-16-5-1-4-15-6-2-11-20-18(15)16/h1-2,4-6,11H,3,7-10,12-14H2
• InChIKey: KGVZRVKVCFKJLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(quinolin-8-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-(quinolin-8-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-(8-quinolinylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.911534
• LogD (pH = 7.4): 1.9282937
• Log P: 1.928512
• 摩尔折射率: 88.6982 cm^3
• 极化性: 35.810417 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.05
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2