3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-3-yl]urea

• ChemBase编号: 707705
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1n(c(c(c1C)CCC(=O)N1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H33N5O2/c1-12(2)16-10-24(11-17(16)20-19(26)22(5)6)18(25)9-8-15-13(3)21-23(7)14(15)4/h12,16-17H,8-11H2,1-7H3,(H,20,26)/t16-,17+/m0/s1
• InChIKey: MVAJJBHPMDWTTO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[3-(trimethylpyrazol-4-yl)propanoyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.109444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.747026
• LogD (pH = 7.4): 0.7495146
• Log P: 0.7495464
• 摩尔折射率: 114.2231 cm^3
• 极化性: 39.201283 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.45
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5