2-{2-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 676626
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cn1ncc2c(c1=O)cccc2)C
• InChI: InChI=1S/C20H28N4O4/c1-22(7-8-28-2)10-16-11-23(12-17(16)14-25)19(26)13-24-20(27)18-6-4-3-5-15(18)9-21-24/h3-6,9,16-17,25H,7-8,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: GZOYROGPQMVTDT-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 2-[2-((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)-2-oxoethyl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.201395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.829002
• LogD (pH = 7.4): -2.2074826
• Log P: -0.6607718
• 摩尔折射率: 107.6887 cm^3
• 极化性: 40.44209 Å^3
• 极化表面积: 85.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.6
• LOG S: -1.98
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 8