2-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 512919
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-12-7-8-18(27-12)16-9-23(10-17(16)21)19(25)11-24-20(26)15-6-4-3-5-14(15)13(2)22-24/h3-8,16-17H,9-11,21H2,1-2H3/t16-,17-/m0/s1
• InChIKey: XZXVCTXTGRKRGB-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1-one
• 别名: 2-{2-[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]-2-oxoethyl}-4-methylphthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 15.5924225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5191147
• LogD (pH = 7.4): -1.0491045
• Log P: 0.30642825
• 摩尔折射率: 100.9548 cm^3
• 极化性: 38.129364 Å^3
• 极化表面积: 92.14 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: 1
• Log P: 0.77
• LOG S: -2.53
• 极化表面积: 94.36 Å^2
• 可自由旋转的化学键: 3