(1S,3R)-3-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamido]-N-phenylcyclopentane-1-carboxamide

• ChemBase编号: 843859
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N[C@H]1C[C@@H](C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Cn1nc(C)c(cc1=O)C)N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c1-13-10-19(26)24(23-14(13)2)12-18(25)21-17-9-8-15(11-17)20(27)22-16-6-4-3-5-7-16/h3-7,10,15,17H,8-9,11-12H2,1-2H3,(H,21,25)(H,22,27)/t15-,17+/m0/s1
• InChIKey: HDDDSCUBTFGMNP-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamido]-N-phenylcyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetamido]-N-phenylcyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-{[(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)acetyl]amino}-N-phenylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.001822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.228794
• LogD (pH = 7.4): 1.2287939
• Log P: 1.228794
• 摩尔折射率: 103.4251 cm^3
• 极化性: 38.770985 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.21
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5