4-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 431514
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: C1(C(=O)N2Cc3c(CC2)c(Cl)ccc3)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)C1CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C20H20ClN3O2/c21-18-5-1-4-15-12-23(8-6-17(15)18)20(26)16-9-19(25)24(13-16)11-14-3-2-7-22-10-14/h1-5,7,10,16H,6,8-9,11-13H2
• InChIKey: YLLPJZUPYNFBKF-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-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4660609
• LogD (pH = 7.4): 1.5373256
• Log P: 1.5383352
• 摩尔折射率: 100.0388 cm^3
• 极化性: 38.42894 Å^3
• 极化表面积: 53.51 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: 1.64
• LOG S: -2.0
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3