methyl 4-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 700575
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C15H24N4O3/c1-9(2)12-7-19(8-13(12)17-10(3)20)6-11-5-16-18-14(11)15(21)22-4/h5,9,12-13H,6-8H2,1-4H3,(H,16,18)(H,17,20)/t12-,13+/m0/s1
• InChIKey: MDECCICVGIDOFZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-{[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[(3S*,4R*)-3-(acetylamino)-4-isopropyl-1-pyrrolidinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• LogD (pH = 7.4): 0.38383836
• Log P: 0.58912987
• 摩尔折射率: 83.4676 cm^3
• 极化性: 32.027294 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.971212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0918276

Provided by Chembridge

• Log P: -0.11
• LOG S: -2.67
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2