1-(4-cyclohexylphenyl)-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea

• ChemBase编号: 602919
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OC)Nc1ccc(cc1)C1CCCCC1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C19H29N3O2/c1-22-12-17(18(13-22)24-2)21-19(23)20-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,14,17-18H,3-7,12-13H2,1-2H3,(H2,20,21,23)/t17-,18-/m0/s1
• InChIKey: OMCCGXMXEYEISE-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.828284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9499718
• LogD (pH = 7.4): 2.6566162
• Log P: 3.135754
• 摩尔折射率: 97.12 cm^3
• 极化性: 37.281116 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.5
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4