N-[(3R,4S)-1-(6-methylpyridazin-3-yl)-4-propylpyrrolidin-3-yl]-2-(morpholin-4-yl)acetamide

• ChemBase编号: 823424
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(c2nnc(cc2)C)C[C@H](NC(=O)CN2CCOCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1CCOCC1)c1ccc(nn1)C
• InChI: InChI=1S/C18H29N5O2/c1-3-4-15-11-23(17-6-5-14(2)20-21-17)12-16(15)19-18(24)13-22-7-9-25-10-8-22/h5-6,15-16H,3-4,7-13H2,1-2H3,(H,19,24)/t15-,16-/m0/s1
• InChIKey: RJMWTICTMPSZGG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(6-methylpyridazin-3-yl)-4-propylpyrrolidin-3-yl]-2-(morpholin-4-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(6-methylpyridazin-3-yl)-4-propylpyrrolidin-3-yl]-2-(morpholin-4-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(6-methyl-3-pyridazinyl)-4-propyl-3-pyrrolidinyl]-2-(4-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.203075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.34838155
• LogD (pH = 7.4): 0.61675173
• Log P: 0.6211986
• 摩尔折射率: 99.1801 cm^3
• 极化性: 37.371273 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.15
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6