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

• ChemBase编号: 722373
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C[C@H](NC(=O)Nc2ccc(c3occc3)cc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)c1ccco1)C(C)C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)22-11-16(18(12-22)24-3)21-19(23)20-15-8-6-14(7-9-15)17-5-4-10-25-17/h4-10,13,16,18H,11-12H2,1-3H3,(H2,20,21,23)/t16-,18-/m0/s1
• InChIKey: GLSVQIVEJYTETO-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.157284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.14825873
• LogD (pH = 7.4): 1.6258224
• Log P: 2.5016198
• 摩尔折射率: 97.6229 cm^3
• 极化性: 38.537598 Å^3
• 极化表面积: 66.74 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: 3.11
• LOG S: -4.36
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 5