3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-(naphthalen-1-yl)urea

• ChemBase编号: 433946
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(Nc1c2c(ccc1)cccc2)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C17H21N3O2/c1-20-10-13(9-14(20)11-21)18-17(22)19-16-8-4-6-12-5-2-3-7-15(12)16/h2-8,13-14,21H,9-11H2,1H3,(H2,18,19,22)/t13-,14+/m1/s1
• InChIKey: PNWMEHQOMYLBIY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-(naphthalen-1-yl)urea
• IUPAC传统名: 3-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-(naphthalen-1-yl)urea
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-N'-1-naphthylurea

理论计算性质

JChem

• Acid pKa: 12.849284
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0353605
• LogD (pH = 7.4): 0.7282412
• Log P: 1.4270749
• 摩尔折射率: 87.4928 cm^3
• 极化性: 34.483208 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.4
• LOG S: -3.43
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3