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

• ChemBase编号: 445710
• 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)c1cc(OC)ccc1)C(=O)CNC(=O)N(C)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C16H24N4O3/c1-19(2)16(22)18-8-15(21)20-9-13(14(17)10-20)11-5-4-6-12(7-11)23-3/h4-7,13-14H,8-10,17H2,1-3H3,(H,18,22)/t13-,14+/m1/s1
• InChIKey: XXRNGPYOLHIMCV-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.863807
• LogD (pH = 7.4): -2.5281305
• Log P: -0.9677385
• 摩尔折射率: 87.0239 cm^3
• 极化性: 33.78965 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.86
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4