N-[(3S,5S)-1-acetyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 735845
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N[C@H]1C[C@H](N(C(=O)C)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)C)NC(=O)c1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C18H21N5O4/c1-3-19-17(26)14-8-11(9-23(14)10(2)24)20-18(27)15-12-6-4-5-7-13(12)16(25)22-21-15/h4-7,11,14H,3,8-9H2,1-2H3,(H,19,26)(H,20,27)(H,22,25)/t11-,14-/m0/s1
• InChIKey: ODNKTIGSLKDPPG-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-acetyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-acetyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-4-oxo-3H-phthalazine-1-carboxamide
• 别名: N-{(3S,5S)-1-acetyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.809725
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1314185
• LogD (pH = 7.4): -1.1315663
• Log P: -1.1314166
• 摩尔折射率: 96.6644 cm^3
• 极化性: 36.402122 Å^3
• 极化表面积: 119.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.74
• LOG S: -2.59
• 极化表面积: 124.26 Å^2
• 可自由旋转的化学键: 4