N-[(3R,4S)-4-cyclopropyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetamide

• ChemBase编号: 735071
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)CC(C)(C)C)C[C@@H]([C@H](C1)NC(=O)Cc1c(=O)[nH][nH]c(=O)c1)C1CC1
• Canonical SMILES: O=C(Cc1cc(=O)[nH][nH]c1=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C19H28N4O4/c1-19(2,3)8-17(26)23-9-13(11-4-5-11)14(10-23)20-15(24)6-12-7-16(25)21-22-18(12)27/h7,11,13-14H,4-6,8-10H2,1-3H3,(H,20,24)(H,21,25)(H,22,27)/t13-,14+/m1/s1
• InChIKey: LZXLIIDEXLVMMZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]-2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.189232
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6042612
• LogD (pH = 7.4): -0.6048775
• Log P: -0.6042529
• 摩尔折射率: 98.8661 cm^3
• 极化性: 38.20779 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.69
• LOG S: -2.53
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 6