[(3R,4R)-1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 356493
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(c2cc(C(=O)N3C[C@H]([C@H](C3)CO)CN3CCCC3)no2)c(n(nc1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C19H27N5O3/c1-13-16(8-20-22(13)2)18-7-17(21-27-18)19(26)24-10-14(15(11-24)12-25)9-23-5-3-4-6-23/h7-8,14-15,25H,3-6,9-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: GIBIAKJMKOKDML-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]carbonyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6508965
• LogD (pH = 7.4): -2.2258222
• Log P: -0.32367483
• 摩尔折射率: 114.4784 cm^3
• 极化性: 39.573616 Å^3
• 极化表面积: 87.63 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: 1
• Log P: -1.53
• LOG S: -1.93
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 5