7-(2,8-dimethylquinoline-4-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 620693
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1c3c(nc(c1)C)c(ccc3)C)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C20H23N3O3/c1-13-6-4-7-15-16(10-14(2)21-17(13)15)18(24)23-9-5-8-20(12-23)11-22(3)19(25)26-20/h4,6-7,10H,5,8-9,11-12H2,1-3H3
• InChIKey: GXWSXGISHCUMBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,8-dimethylquinoline-4-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(2,8-dimethylquinoline-4-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(2,8-dimethyl-4-quinolinyl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.152491
• LogD (pH = 7.4): 2.1562743
• Log P: 2.1563227
• 摩尔折射率: 97.5295 cm^3
• 极化性: 38.480984 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.08
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 1