1-{[1-(2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one

• ChemBase编号: 354519
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)CC)N1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C22H31N3O2/c1-2-23-16-19-7-4-3-6-18(19)14-20(23)22(27)24-12-9-17(10-13-24)15-25-11-5-8-21(25)26/h3-4,6-7,17,20H,2,5,8-16H2,1H3
• InChIKey: BIOCDCDAWQHOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[1-(2-ethyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one
• 别名: 1-({1-[(2-ethyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]-4-piperidinyl}methyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.41907665
• LogD (pH = 7.4): 1.2227067
• Log P: 1.5829923
• 摩尔折射率: 107.54 cm^3
• 极化性: 41.544556 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.67
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4