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

• ChemBase编号: 839194
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C[C@H](NC(=O)Nc2ccc(Oc3cnccc3)cc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)Oc1cccnc1)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)24-12-18(19(13-24)26-3)23-20(25)22-15-6-8-16(9-7-15)27-17-5-4-10-21-11-17/h4-11,14,18-19H,12-13H2,1-3H3,(H2,22,23,25)/t18-,19-/m0/s1
• InChIKey: FLBHCPWOFNPCEE-OALUTQOASA-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-(pyridin-3-yloxy)phenyl]urea
• IUPAC传统名: 3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-[4-(pyridin-3-yloxy)phenyl]urea
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-N'-[4-(pyridin-3-yloxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.001485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.63716286
• LogD (pH = 7.4): 1.1832922
• Log P: 2.0767627
• 摩尔折射率: 104.1797 cm^3
• 极化性: 40.155083 Å^3
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.21
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6