1-[(3,4-dimethylphenyl)amino]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]cyclohexane-1-carboxamide

• ChemBase编号: 708540
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(C1(Nc2cc(c(cc2)C)C)CCCCC1)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)C1(CCCCC1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-15-7-8-17(11-16(15)2)23-21(9-5-4-6-10-21)20(26)22-18-12-19(14-25)24(3)13-18/h7-8,11,18-19,23,25H,4-6,9-10,12-14H2,1-3H3,(H,22,26)/t18-,19+/m1/s1
• InChIKey: FRRKMZGEHSZJDE-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)amino]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]cyclohexane-1-carboxamide
• IUPAC传统名: 1-[(3,4-dimethylphenyl)amino]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]cyclohexane-1-carboxamide
• 别名: 1-[(3,4-dimethylphenyl)amino]-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.00327
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4367224
• LogD (pH = 7.4): 2.172002
• Log P: 2.7315125
• 摩尔折射率: 106.7399 cm^3
• 极化性: 40.833866 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 3.46
• LOG S: -4.78
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5