3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-(6-methoxyquinolin-8-yl)urea

• ChemBase编号: 591434
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C[C@H](NC(=O)Nc2c3c(cc(c2)OC)cccn3)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cc(OC)cc2c1nccc2)C(C)C
• InChI: InChI=1S/C19H26N4O3/c1-12(2)23-10-16(17(11-23)26-4)22-19(24)21-15-9-14(25-3)8-13-6-5-7-20-18(13)15/h5-9,12,16-17H,10-11H2,1-4H3,(H2,21,22,24)/t16-,17-/m0/s1
• InChIKey: BTHMVRXHXCGHRW-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-(6-methoxyquinolin-8-yl)urea
• IUPAC传统名: 3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-(6-methoxyquinolin-8-yl)urea
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-N'-(6-methoxyquinolin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.641602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8229381
• LogD (pH = 7.4): 0.95475096
• Log P: 1.7941313
• 摩尔折射率: 100.4803 cm^3
• 极化性: 39.85524 Å^3
• 极化表面积: 75.72 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: 5
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.49
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5