(3S,4S)-N-[3-(dimethylamino)phenyl]-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 821553
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: N1(C(=O)Nc2cc(N(C)C)ccc2)C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)C(=O)Nc1cccc(c1)N(C)C
• InChI: InChI=1S/C15H23N3O3/c1-17(2)14-5-3-4-13(6-14)16-15(21)18-7-11(9-19)12(8-18)10-20/h3-6,11-12,19-20H,7-10H2,1-2H3,(H,16,21)/t11-,12-/m0/s1
• InChIKey: ANIFPDLUONFUQG-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-[3-(dimethylamino)phenyl]-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-[3-(dimethylamino)phenyl]-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-[3-(dimethylamino)phenyl]-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.295537
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.24314699
• LogD (pH = 7.4): -0.22197133
• Log P: -0.22169402
• 摩尔折射率: 83.9637 cm^3
• 极化性: 30.905884 Å^3
• 极化表面积: 76.04 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: 3
• 质子供体: 3
• Log P: -0.47
• LOG S: -2.25
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4