3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[2-(3-methoxyphenyl)phenyl]urea

• ChemBase编号: 721168
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1c(c2cc(OC)ccc2)cccc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccccc1c1cccc(c1)OC)C
• InChI: InChI=1S/C21H27N3O3/c1-4-27-20-14-24(2)13-19(20)23-21(25)22-18-11-6-5-10-17(18)15-8-7-9-16(12-15)26-3/h5-12,19-20H,4,13-14H2,1-3H3,(H2,22,23,25)/t19-,20-/m0/s1
• InChIKey: QORYLXLAGDGVEH-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[2-(3-methoxyphenyl)phenyl]urea
• IUPAC传统名: 3-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-[2-(3-methoxyphenyl)phenyl]urea
• 别名: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-N'-(3'-methoxybiphenyl-2-yl)urea

理论计算性质

JChem

• Acid pKa: 12.871913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6844386
• LogD (pH = 7.4): 2.3901694
• Log P: 2.867127
• 摩尔折射率: 107.2764 cm^3
• 极化性: 42.355644 Å^3
• 极化表面积: 62.83 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: 2.91
• LOG S: -4.38
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6