2-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 758747
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)N1CCOCC1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N4O4/c24-17(13-23-18(25)15-5-2-1-4-14(15)12-20-23)22-7-3-6-16(22)19(26)21-8-10-27-11-9-21/h1-2,4-5,12,16H,3,6-11,13H2/t16-/m0/s1
• InChIKey: ZOQSMJIMKSTJCZ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 2-{2-[(2S)-2-(4-morpholinylcarbonyl)-1-pyrrolidinyl]-2-oxoethyl}-1(2H)-phthalazinone (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.493939
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15039608
• LogD (pH = 7.4): -0.15039605
• Log P: -0.15039605
• 摩尔折射率: 98.8354 cm^3
• 极化性: 36.9757 Å^3
• 极化表面积: 82.52 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: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.12
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 3