2-methoxy-N-[(3R,4S)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 816535
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c(nn(c1)CC=C)C)CN1C[C@@H]([C@@H](NC(=O)COC)C1)C(C)C
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cn(nc1C)CC=C
• InChI: InChI=1S/C18H30N4O2/c1-6-7-22-9-15(14(4)20-22)8-21-10-16(13(2)3)17(11-21)19-18(23)12-24-5/h6,9,13,16-17H,1,7-8,10-12H2,2-5H3,(H,19,23)/t16-,17+/m1/s1
• InChIKey: BAOWKMJCUCZENC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(3R,4S)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}pyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-{(3R*,4S*)-1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-isopropyl-3-pyrrolidinyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.222472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4414563
• LogD (pH = 7.4): 0.33269757
• Log P: 1.2119771
• 摩尔折射率: 107.2379 cm^3
• 极化性: 37.13252 Å^3
• 极化表面积: 59.39 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: 1.09
• LOG S: -2.57
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8