(3S,4S)-4-cyclopropyl-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 511151
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C16H21N3O4/c1-9-5-14(20)19(17-10(9)2)8-15(21)18-6-12(11-3-4-11)13(7-18)16(22)23/h5,11-13H,3-4,6-8H2,1-2H3,(H,22,23)/t12-,13+/m0/s1
• InChIKey: OEXXTHLSCDSWLO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)acetyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9932885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6579212
• LogD (pH = 7.4): -3.3049014
• Log P: -0.1419941
• 摩尔折射率: 82.8373 cm^3
• 极化性: 31.522503 Å^3
• 极化表面积: 90.28 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: 1
• Log P: -0.31
• LOG S: -2.57
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4