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

• ChemBase编号: 669194
• 分子式: C19H24ClN3O3
• 平均质量: 377.86516
• 单一同位素质量: 377.15061932
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)CCc1cc(no1)Cl
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C19H24ClN3O3/c1-22(2)17-12-23(19(24)9-8-15-10-18(20)21-26-15)11-16(17)13-4-6-14(25-3)7-5-13/h4-7,10,16-17H,8-9,11-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: QGZAZBBQCHNGBM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(3-chloroisoxazol-5-yl)propanoyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.806687
• LogD (pH = 7.4): 0.9440439
• Log P: 2.0711358
• 摩尔折射率: 102.4821 cm^3
• 极化性: 38.9866 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 1.72
• LOG S: -3.42
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6