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

• ChemBase编号: 781059
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CCc1cnccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C18H28N4O2/c1-13(2)15-11-22(12-16(15)20-18(24)21(3)4)17(23)8-7-14-6-5-9-19-10-14/h5-6,9-10,13,15-16H,7-8,11-12H2,1-4H3,(H,20,24)/t15-,16+/m0/s1
• InChIKey: HTYZFJFEQMVYEA-JKSUJKDBSA-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-(pyridin-3-yl)propanoyl]pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[3-(pyridin-3-yl)propanoyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.074593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6811706
• LogD (pH = 7.4): 0.7717602
• Log P: 0.77308244
• 摩尔折射率: 93.4216 cm^3
• 极化性: 36.19794 Å^3
• 极化表面积: 65.54 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: 1.51
• LOG S: -1.61
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5