2-{2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 376393
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C21H28N4O2/c1-14-6-8-17(9-7-14)18-11-24(12-19(18)23(4)5)21(27)13-25-20(26)10-15(2)16(3)22-25/h6-10,18-19H,11-13H2,1-5H3/t18-,19+/m0/s1
• InChIKey: IQCRVEZGINBBRH-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 2-{2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]-2-oxoethyl}-5,6-dimethyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.593811
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.376173
• LogD (pH = 7.4): 0.36710465
• Log P: 1.5341171
• 摩尔折射率: 107.5297 cm^3
• 极化性: 40.84442 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.09
• LOG S: -2.82
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4