2-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 772751
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CN2CC3(C(=O)NCCC3)CC2)c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C20H27N3O2/c1-15-5-6-17-16(12-15)4-2-10-23(17)18(24)13-22-11-8-20(14-22)7-3-9-21-19(20)25/h5-6,12H,2-4,7-11,13-14H2,1H3,(H,21,25)
• InChIKey: YHBLITFWIOSOLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(6-methyl-3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.235447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8955618
• LogD (pH = 7.4): 0.8777034
• Log P: 1.6926323
• 摩尔折射率: 98.1339 cm^3
• 极化性: 37.774292 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.16
• LOG S: -3.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2