2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 787589
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)Cc2noc3c2cccc3)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C22H25N3O3/c1-24(2)20-14-25(13-18(20)15-8-10-16(27-3)11-9-15)22(26)12-19-17-6-4-5-7-21(17)28-23-19/h4-11,18,20H,12-14H2,1-3H3/t18-,20+/m0/s1
• InChIKey: FIBVMLYFOZCBRO-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-(1,2-benzisoxazol-3-ylacetyl)-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): -0.43483683
• LogD (pH = 7.4): 1.3158954
• Log P: 2.4429798
• 摩尔折射率: 107.9392 cm^3
• 极化性: 42.683445 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.81
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5