3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 724518
• 分子式: C20H34N4O3
• 平均质量: 378.50896
• 单一同位素质量: 378.26309097
• SMILES: N1(C(=O)CCc2c([nH]nc2C)C)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)CCc1c(C)[nH]nc1C
• InChI: InChI=1S/C20H34N4O3/c1-13-7-23(8-14(2)27-13)9-17-10-24(11-18(17)12-25)20(26)6-5-19-15(3)21-22-16(19)4/h13-14,17-18,25H,5-12H2,1-4H3,(H,21,22)/t13-,14+,17-,18-/m1/s1
• InChIKey: ZVSHQPGHAYZPGS-LTCOOKNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.990686
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2565825
• LogD (pH = 7.4): -0.5282085
• Log P: -1.6756E-5
• 摩尔折射率: 106.7937 cm^3
• 极化性: 40.887783 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.4
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6