1-methyl-N-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-propylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 512866
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: n1c(C(=O)N[C@@H]2[C@H](CN(C2)CCCSC)CCC)ccc(=O)n1C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(=O)n(n1)C)CCCSC
• InChI: InChI=1S/C17H28N4O2S/c1-4-6-13-11-21(9-5-10-24-3)12-15(13)18-17(23)14-7-8-16(22)20(2)19-14/h7-8,13,15H,4-6,9-12H2,1-3H3,(H,18,23)/t13-,15-/m0/s1
• InChIKey: RQQRARSMYZAVLQ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-propylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(3R,4S)-1-[3-(methylsulfanyl)propyl]-4-propylpyrrolidin-3-yl]-6-oxopyridazine-3-carboxamide
• 别名: 1-methyl-N-{(3R*,4S*)-1-[3-(methylthio)propyl]-4-propyl-3-pyrrolidinyl}-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.144126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6224825
• LogD (pH = 7.4): -0.10499216
• Log P: 1.6466496
• 摩尔折射率: 99.8893 cm^3
• 极化性: 38.080944 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.89
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8