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

• ChemBase编号: 661024
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(C(=O)N[C@H]2CN(C[C@@H]2CCC)C2CCOCC2)ccc(=O)n1C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1ccc(=O)n(n1)C)C1CCOCC1
• InChI: InChI=1S/C18H28N4O3/c1-3-4-13-11-22(14-7-9-25-10-8-14)12-16(13)19-18(24)15-5-6-17(23)21(2)20-15/h5-6,13-14,16H,3-4,7-12H2,1-2H3,(H,19,24)/t13-,16-/m0/s1
• InChIKey: DZOOOCMIENOOEM-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-6-oxopyridazine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.034026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.758614
• LogD (pH = 7.4): -1.4004084
• Log P: 0.5995994
• 摩尔折射率: 96.5275 cm^3
• 极化性: 36.84344 Å^3
• 极化表面积: 74.24 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: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.48
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5