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

• ChemBase编号: 391533
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CCc1cc(no1)Cl
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-13-4-6-14(7-5-13)16-11-23(12-17(16)22(2)3)19(24)9-8-15-10-18(20)21-25-15/h4-7,10,16-17H,8-9,11-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: HUPXFTPDZBEWAQ-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-methylphenyl)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-methylphenyl)pyrrolidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(3-chloro-5-isoxazolyl)propanoyl]-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16808717
• LogD (pH = 7.4): 1.5751841
• Log P: 2.7422285
• 摩尔折射率: 101.0601 cm^3
• 极化性: 38.213295 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.78
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5