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

• ChemBase编号: 623254
• 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)CC)OC)Nc1c(Oc2cc(ccc2)C)cccc1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccccc1Oc1cccc(c1)C)CC
• InChI: InChI=1S/C21H27N3O3/c1-4-24-13-18(20(14-24)26-3)23-21(25)22-17-10-5-6-11-19(17)27-16-9-7-8-15(2)12-16/h5-12,18,20H,4,13-14H2,1-3H3,(H2,22,23,25)/t18-,20-/m0/s1
• InChIKey: OREDLWKPUKDKTB-ICSRJNTNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.846689
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0029539
• LogD (pH = 7.4): 2.756049
• Log P: 3.3912814
• 摩尔折射率: 106.959 cm^3
• 极化性: 40.97423 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: 3.82
• LOG S: -5.16
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6