3-methyl-8-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 827315
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(=O)N(CC2(O1)CCN(CCC(=O)N1c3c(CCC1)cccc3)CC2)C
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H27N3O3/c1-21-15-20(26-19(21)25)9-13-22(14-10-20)12-8-18(24)23-11-4-6-16-5-2-3-7-17(16)23/h2-3,5,7H,4,6,8-15H2,1H3
• InChIKey: RWMAUGGBNQBGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 19.848568
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.73626
• LogD (pH = 7.4): -0.041650463
• Log P: 1.313226
• 摩尔折射率: 99.3424 cm^3
• 极化性: 38.552223 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.31
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3