1-{1-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 673703
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CN2CCC(N3C(=O)CCC3)CC2)c2c(cc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C21H29N3O2/c1-16-6-7-19-17(14-16)4-2-11-24(19)21(26)15-22-12-8-18(9-13-22)23-10-3-5-20(23)25/h6-7,14,18H,2-5,8-13,15H2,1H3
• InChIKey: URJHGBSNKCSIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]piperidin-4-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl}pyrrolidin-2-one
• 别名: 1-{1-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 17.549463
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.047120243
• LogD (pH = 7.4): 1.3045859
• Log P: 1.4451027
• 摩尔折射率: 103.0353 cm^3
• 极化性: 39.615578 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.23
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3