N-[(3S,4R)-4-(4-methylphenyl)-1-(pyridazine-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 529240
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)c2nnccc2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1cccnn1
• InChI: InChI=1S/C20H22N4O2/c1-13-4-6-14(7-5-13)16-11-24(20(26)17-3-2-10-21-23-17)12-18(16)22-19(25)15-8-9-15/h2-7,10,15-16,18H,8-9,11-12H2,1H3,(H,22,25)/t16-,18+/m0/s1
• InChIKey: MJSFVEMGHMBSOB-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(pyridazine-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(pyridazine-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(3-pyridazinylcarbonyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.071729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3360543
• LogD (pH = 7.4): 1.336056
• Log P: 1.336056
• 摩尔折射率: 99.1762 cm^3
• 极化性: 37.233734 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.32
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4