1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 854066
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(c2c(cc(NC(=O)N[C@@H]3[C@@H](N4CCCCC4)COC3)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)N1CCCC1=O)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C21H30N4O3/c1-15-12-16(7-8-18(15)25-11-5-6-20(25)26)22-21(27)23-17-13-28-14-19(17)24-9-3-2-4-10-24/h7-8,12,17,19H,2-6,9-11,13-14H2,1H3,(H2,22,23,27)/t17-,19-/m0/s1
• InChIKey: VCSBDBSJRZUROM-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]urea
• 别名: N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-N'-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.678461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.63308275
• LogD (pH = 7.4): 1.1125476
• Log P: 1.7133318
• 摩尔折射率: 108.9858 cm^3
• 极化性: 41.44723 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.58
• LOG S: -4.22
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4