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

• ChemBase编号: 504277
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)Cc2cnccc2)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)Cc1cccnc1)C
• InChI: InChI=1S/C17H26N4O2/c1-12(2)14-10-21(11-15(14)19-17(23)20(3)4)16(22)8-13-6-5-7-18-9-13/h5-7,9,12,14-15H,8,10-11H2,1-4H3,(H,19,23)/t14-,15+/m0/s1
• InChIKey: IWZGLXSDSSGQMB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[2-(pyridin-3-yl)acetyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-4-isopropyl-1-(3-pyridinylacetyl)-3-pyrrolidinyl]-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.066319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24747963
• LogD (pH = 7.4): 0.32736692
• Log P: 0.32851377
• 摩尔折射率: 88.8206 cm^3
• 极化性: 34.358395 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.08
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4