3-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-[3-(2-methylphenyl)phenyl]urea

• ChemBase编号: 554752
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)CC)OC)Nc1cc(c2c(C)cccc2)ccc1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cccc(c1)c1ccccc1C)CC
• InChI: InChI=1S/C21H27N3O2/c1-4-24-13-19(20(14-24)26-3)23-21(25)22-17-10-7-9-16(12-17)18-11-6-5-8-15(18)2/h5-12,19-20H,4,13-14H2,1-3H3,(H2,22,23,25)/t19-,20-/m0/s1
• InChIKey: SJPQESWFIXMLJA-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-[3-(2-methylphenyl)phenyl]urea
• IUPAC传统名: 3-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-1-[3-(2-methylphenyl)phenyl]urea
• 别名: N-[(3S*,4S*)-1-ethyl-4-methoxypyrrolidin-3-yl]-N'-(2'-methylbiphenyl-3-yl)urea

理论计算性质

Provided by Chembridge

• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.85

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.391093
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1211352
• LogD (pH = 7.4): 2.878732
• Log P: 3.5382197
• 摩尔折射率: 105.8544 cm^3
• 极化性: 41.620464 Å^3
• 极化表面积: 53.6 Å^2