N-(isoquinolin-5-ylmethyl)-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 595369
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)CCC1)CCC(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)CCN1CCCC1=O
• InChI: InChI=1S/C18H21N3O2/c1-20(17(22)8-11-21-10-3-6-18(21)23)13-15-5-2-4-14-12-19-9-7-16(14)15/h2,4-5,7,9,12H,3,6,8,10-11,13H2,1H3
• InChIKey: SBKMJMACKBFOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3861666
• LogD (pH = 7.4): 0.49413052
• Log P: 0.49574977
• 摩尔折射率: 88.4601 cm^3
• 极化性: 35.19775 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.9
• LOG S: -0.91
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5