1-[(3S,4R)-1-[2-(2,3-difluorophenyl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 779891
• 分子式: C18H25F2N3O2
• 平均质量: 353.4068064
• 单一同位素质量: 353.1914835
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C18H25F2N3O2/c1-11(2)13-9-23(10-15(13)21-18(25)22(3)4)16(24)8-12-6-5-7-14(19)17(12)20/h5-7,11,13,15H,8-10H2,1-4H3,(H,21,25)/t13-,15+/m0/s1
• InChIKey: JQNAIGKJFTUANX-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[2-(2,3-difluorophenyl)acetyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-[2-(2,3-difluorophenyl)acetyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(2,3-difluorophenyl)acetyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 13.900134
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8315899
• LogD (pH = 7.4): 1.8315899
• Log P: 1.83159
• 摩尔折射率: 91.4103 cm^3
• 极化性: 34.662735 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.92
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4