7-methyl-3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 759695
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC2N(CC1)CCC2
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C18H23N3O/c1-13-4-5-14-10-15(18(22)19-17(14)9-13)11-20-7-8-21-6-2-3-16(21)12-20/h4-5,9-10,16H,2-3,6-8,11-12H2,1H3,(H,19,22)
• InChIKey: CMZAGXZMLQCMAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-7-methyl-1H-quinolin-2-one
• 别名: 3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1853571
• LogD (pH = 7.4): -0.08249379
• Log P: 2.2467737
• 摩尔折射率: 91.4403 cm^3
• 极化性: 34.25204 Å^3
• 极化表面积: 35.58 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: 1.96
• LOG S: -3.04
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2