3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 408842
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C[C@H](NC(=O)Nc2ccc(N3C(=O)CCC3)cc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)N1CCCC1=O)C(C)C
• InChI: InChI=1S/C19H28N4O3/c1-13(2)22-11-16(17(12-22)26-3)21-19(25)20-14-6-8-15(9-7-14)23-10-4-5-18(23)24/h6-9,13,16-17H,4-5,10-12H2,1-3H3,(H2,20,21,25)/t16-,17-/m0/s1
• InChIKey: FDOQNENRDZAQDG-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-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.669764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5377733
• LogD (pH = 7.4): 0.2361705
• Log P: 1.1229273
• 摩尔折射率: 100.97 cm^3
• 极化性: 38.569798 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.63
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5