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

• ChemBase编号: 751847
• 分子式: C19H27F2N3O2
• 平均质量: 367.4333864
• 单一同位素质量: 367.20713356
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CCc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CCC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C19H27F2N3O2/c1-12(2)15-10-24(11-17(15)22-19(26)23(3)4)18(25)8-6-13-5-7-14(20)9-16(13)21/h5,7,9,12,15,17H,6,8,10-11H2,1-4H3,(H,22,26)/t15-,17+/m0/s1
• InChIKey: ZFTUPDWVPUJJQY-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.427396
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2761586
• LogD (pH = 7.4): 2.2761588
• Log P: 2.2761588
• 摩尔折射率: 96.0113 cm^3
• 极化性: 36.492996 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.56
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5