1-(naphthalen-2-yl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 493281
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)Nc1cc2c(cc1)cccc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)cccc2)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C19H23N3O2/c23-19(20-16-8-7-14-5-1-2-6-15(14)11-16)21-17-12-24-13-18(17)22-9-3-4-10-22/h1-2,5-8,11,17-18H,3-4,9-10,12-13H2,(H2,20,21,23)/t17-,18-/m0/s1
• InChIKey: WUNCZZYONVDSPD-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-2-yl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 1-(naphthalen-2-yl)-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]urea
• 别名: N-2-naphthyl-N'-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.376009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0418229
• LogD (pH = 7.4): 1.7212341
• Log P: 2.4160392
• 摩尔折射率: 94.9196 cm^3
• 极化性: 37.509678 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 3.58
• LOG S: -4.63
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3