(2S,4S)-4-amino-N-ethyl-1-(4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 823248
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(nn(c(=O)cc1O)c1ccccc1)C(=O)N1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1nn(c2ccccc2)c(=O)cc1O)N
• InChI: InChI=1S/C18H21N5O4/c1-2-20-17(26)13-8-11(19)10-22(13)18(27)16-14(24)9-15(25)23(21-16)12-6-4-3-5-7-12/h3-7,9,11,13,24H,2,8,10,19H2,1H3,(H,20,26)/t11-,13-/m0/s1
• InChIKey: BTPSKXVJFNGLAW-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-(4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(4-hydroxy-6-oxo-1-phenylpyridazine-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[(4-hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 5.478913
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9213703
• LogD (pH = 7.4): -2.704961
• Log P: -2.7070644
• 摩尔折射率: 98.3034 cm^3
• 极化性: 37.273155 Å^3
• 极化表面积: 128.33 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: 6
• 质子供体: 3
• Log P: -1.97
• LOG S: -1.53
• 极化表面积: 130.55 Å^2
• 可自由旋转的化学键: 4