5-oxo-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 363402
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1c(=O)c2c(cn1)cccc2)Cc1ncccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N5O3/c27-19-11-16(13-25(19)14-17-6-3-4-8-22-17)20(28)23-9-10-26-21(29)18-7-2-1-5-15(18)12-24-26/h1-8,12,16H,9-11,13-14H2,(H,23,28)
• InChIKey: JTQFBIUULKUPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-N-[2-(1-oxophthalazin-2-yl)ethyl]-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.013948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.05207851
• LogD (pH = 7.4): 0.069537275
• Log P: 0.06976482
• 摩尔折射率: 106.9981 cm^3
• 极化性: 40.13628 Å^3
• 极化表面积: 94.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.91
• LOG S: -1.29
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6