[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 447493
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)[nH]nc(c1C)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C19H32N4O3/c1-5-17-14(4)18(21-20-17)19(25)23-9-15(16(10-23)11-24)8-22-6-12(2)26-13(3)7-22/h12-13,15-16,24H,5-11H2,1-4H3,(H,20,21)/t12-,13+,15-,16-/m1/s1
• InChIKey: UMJDERVEXRPYRR-OCVGTWLNSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 11.709442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7629925
• LogD (pH = 7.4): -0.03317372
• Log P: 0.50964624
• 摩尔折射率: 102.5372 cm^3
• 极化性: 38.84933 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.6
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5