1-[(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 700240
• 分子式: C21H33FN4O
• 平均质量: 376.5113232
• 单一同位素质量: 376.26383992
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C21H33FN4O/c1-15(2)17-13-26(14-19(17)23-21(27)24(3)4)16-9-11-25(12-10-16)20-8-6-5-7-18(20)22/h5-8,15-17,19H,9-14H2,1-4H3,(H,23,27)/t17-,19+/m0/s1
• InChIKey: JAVBEORDFDNRJI-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.027831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7765549
• LogD (pH = 7.4): 0.65784055
• Log P: 2.5455804
• 摩尔折射率: 108.1504 cm^3
• 极化性: 41.161476 Å^3
• 极化表面积: 38.82 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: 2
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.16
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4