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

• ChemBase编号: 855965
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)c2nc3c(c(c2)OC)cccc3)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: COc1cc(nc2c1cccc2)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C21H28N4O3/c1-13(2)15-11-25(12-18(15)23-21(27)24(3)4)20(26)17-10-19(28-5)14-8-6-7-9-16(14)22-17/h6-10,13,15,18H,11-12H2,1-5H3,(H,23,27)/t15-,18+/m0/s1
• InChIKey: SJOLYASFBTWSJD-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.951867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9517372
• LogD (pH = 7.4): 1.951853
• Log P: 1.9518546
• 摩尔折射率: 106.9386 cm^3
• 极化性: 42.328873 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.29
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4