(3S,4S)-4-(morpholin-4-yl)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 385761
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)c2n[nH]c(c2)COc2ccccc2)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C19H24N4O4/c24-18-12-23(11-17(18)22-6-8-26-9-7-22)19(25)16-10-14(20-21-16)13-27-15-4-2-1-3-5-15/h1-5,10,17-18,24H,6-9,11-13H2,(H,20,21)/t17-,18-/m0/s1
• InChIKey: QAOLGZINAZWAFS-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)-1-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-morpholin-4-yl-1-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 10.079584
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.040139474
• LogD (pH = 7.4): 0.49484175
• Log P: 0.50612676
• 摩尔折射率: 99.9558 cm^3
• 极化性: 38.24537 Å^3
• 极化表面积: 90.92 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: 6
• 质子供体: 2
• Log P: -1.8
• LOG S: -1.69
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 5