3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-(2-methyl-1-benzofuran-5-yl)urea

• ChemBase编号: 467705
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C[C@H](NC(=O)Nc2cc3cc(oc3cc2)C)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc2c(c1)cc(o2)C)C(C)C
• InChI: InChI=1S/C18H25N3O3/c1-11(2)21-9-15(17(10-21)23-4)20-18(22)19-14-5-6-16-13(8-14)7-12(3)24-16/h5-8,11,15,17H,9-10H2,1-4H3,(H2,19,20,22)/t15-,17-/m0/s1
• InChIKey: BLXAKYHRVULHEX-RDJZCZTQSA-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-(2-methyl-1-benzofuran-5-yl)urea
• IUPAC传统名: 3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-(2-methyl-1-benzofuran-5-yl)urea
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-N'-(2-methyl-1-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.267486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4989773
• LogD (pH = 7.4): 1.2750857
• Log P: 2.1528327
• 摩尔折射率: 94.0866 cm^3
• 极化性: 36.86078 Å^3
• 极化表面积: 66.74 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: 2.6
• LOG S: -3.84
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 4