3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 663595
• 分子式: C14H22ClN3O3
• 平均质量: 315.79578
• 单一同位素质量: 315.13496926
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C14H22ClN3O3/c1-17(2)6-10-7-18(8-11(10)9-19)14(20)4-3-12-5-13(15)16-21-12/h5,10-11,19H,3-4,6-9H2,1-2H3/t10-,11-/m1/s1
• InChIKey: IKOBWKAGNRWDEZ-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• 别名: {(3R*,4R*)-1-[3-(3-chloroisoxazol-5-yl)propanoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.590367
• LogD (pH = 7.4): -2.1076326
• Log P: -0.29692093
• 摩尔折射率: 82.7926 cm^3
• 极化性: 31.23645 Å^3
• 极化表面积: 69.81 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: 1
• Log P: -0.63
• LOG S: -2.28
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6