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

• ChemBase编号: 484857
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1ccc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)Oc1cccc(c1)OC)C
• InChI: InChI=1S/C21H27N3O4/c1-4-27-20-14-24(2)13-19(20)23-21(25)22-15-8-10-16(11-9-15)28-18-7-5-6-17(12-18)26-3/h5-12,19-20H,4,13-14H2,1-3H3,(H2,22,23,25)/t19-,20-/m0/s1
• InChIKey: AGGVRNMEJMPZKE-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5203988
• LogD (pH = 7.4): 2.2310975
• Log P: 2.7201889
• 摩尔折射率: 108.381 cm^3
• 极化性: 41.729313 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.26
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 7