{2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 698017
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)C(=O)CNC(=O)N
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CNC(=O)N
• InChI: InChI=1S/C16H24N4O3/c1-19(2)14-10-20(15(21)8-18-16(17)22)9-13(14)11-4-6-12(23-3)7-5-11/h4-7,13-14H,8-10H2,1-3H3,(H3,17,18,22)/t13-,14+/m0/s1
• InChIKey: NOHKGJYKJXNSFC-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethylurea
• 别名: N-{2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.871118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4772592
• LogD (pH = 7.4): -1.7265229
• Log P: -0.59946233
• 摩尔折射率: 87.2998 cm^3
• 极化性: 33.789623 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.62
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5