4-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-cyclopentylpyrrolidin-2-one

• ChemBase编号: 552827
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: N1(C(=O)CC(C(=O)N2Cc3c(CC2)c(Cl)ccc3)C1)C1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)C1CC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C19H23ClN2O2/c20-17-7-3-4-13-11-21(9-8-16(13)17)19(24)14-10-18(23)22(12-14)15-5-1-2-6-15/h3-4,7,14-15H,1-2,5-6,8-12H2
• InChIKey: DHBIUOKERUGVCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-cyclopentylpyrrolidin-2-one
• IUPAC传统名: 4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-cyclopentylpyrrolidin-2-one
• 别名: 4-[(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-cyclopentyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3862362
• LogD (pH = 7.4): 2.3862364
• Log P: 2.3862364
• 摩尔折射率: 93.9963 cm^3
• 极化性: 36.374657 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.23
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2