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

• ChemBase编号: 555346
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)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)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C19H30N4O2/c1-13(2)16-11-23(12-17(16)20-19(25)22(5)6)18(24)14-7-9-15(10-8-14)21(3)4/h7-10,13,16-17H,11-12H2,1-6H3,(H,20,25)/t16-,17+/m0/s1
• InChIKey: PAEWFPDRCULNLS-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.016269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6700898
• LogD (pH = 7.4): 1.6740144
• Log P: 1.6740646
• 摩尔折射率: 101.3547 cm^3
• 极化性: 38.015823 Å^3
• 极化表面积: 55.89 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: 1.91
• LOG S: -3.36
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4