3-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 636118
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(=O)N(CC(=O)N2c3c(cc(cc3)C)CCC2)CC2(O1)CCNCC2
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C19H25N3O3/c1-14-4-5-16-15(11-14)3-2-10-22(16)17(23)12-21-13-19(25-18(21)24)6-8-20-9-7-19/h4-5,11,20H,2-3,6-10,12-13H2,1H3
• InChIKey: DFHJCZKPVGOWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.231145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9905621
• LogD (pH = 7.4): -1.0529758
• Log P: 1.2065867
• 摩尔折射率: 94.3895 cm^3
• 极化性: 36.637547 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2