1-[4-(3-acetylphenyl)phenyl]-3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]urea

• ChemBase编号: 609705
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1ccc(c2cc(C(=O)C)ccc2)cc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C22H27N3O3/c1-4-28-21-14-25(3)13-20(21)24-22(27)23-19-10-8-16(9-11-19)18-7-5-6-17(12-18)15(2)26/h5-12,20-21H,4,13-14H2,1-3H3,(H2,23,24,27)/t20-,21-/m0/s1
• InChIKey: CAIMKTKTKFXNBA-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-acetylphenyl)phenyl]-3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]urea
• IUPAC传统名: 1-[4-(3-acetylphenyl)phenyl]-3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]urea
• 别名: N-(3'-acetylbiphenyl-4-yl)-N'-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.493717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39055142
• LogD (pH = 7.4): 2.09898
• Log P: 2.5824459
• 摩尔折射率: 111.216 cm^3
• 极化性: 43.568447 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.46
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6