N-methyl-2-[(3R,4S)-3-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamido]-4-propylpyrrolidin-1-yl]acetamide

• ChemBase编号: 597600
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: n1(nc(ccc1=O)C)CC(=O)N[C@@H]1[C@H](CN(C1)CC(=O)NC)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cn1nc(C)ccc1=O)CC(=O)NC
• InChI: InChI=1S/C17H27N5O3/c1-4-5-13-8-21(10-15(23)18-3)9-14(13)19-16(24)11-22-17(25)7-6-12(2)20-22/h6-7,13-14H,4-5,8-11H2,1-3H3,(H,18,23)(H,19,24)/t13-,14-/m0/s1
• InChIKey: RNCWTOSLVDOBNF-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(3R,4S)-3-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamido]-4-propylpyrrolidin-1-yl]acetamide
• IUPAC传统名: N-methyl-2-[(3R,4S)-3-[2-(3-methyl-6-oxopyridazin-1-yl)acetamido]-4-propylpyrrolidin-1-yl]acetamide
• 别名: N-{(3R*,4S*)-1-[2-(methylamino)-2-oxoethyl]-4-propyl-3-pyrrolidinyl}-2-(3-methyl-6-oxo-1(6H)-pyridazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.05281
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7382169
• LogD (pH = 7.4): -1.1983812
• Log P: -0.9484807
• 摩尔折射率: 95.1452 cm^3
• 极化性: 36.26492 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.36
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7