(3S,4S)-N-(4-cyanonaphthalen-1-yl)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 686420
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: N1(C(=O)Nc2c3c(c(C#N)cc2)cccc3)C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)C(=O)Nc1ccc(c2c1cccc2)C#N
• InChI: InChI=1S/C18H19N3O3/c19-7-12-5-6-17(16-4-2-1-3-15(12)16)20-18(24)21-8-13(10-22)14(9-21)11-23/h1-6,13-14,22-23H,8-11H2,(H,20,24)/t13-,14-/m0/s1
• InChIKey: OIVFJPZNQDAQIB-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(4-cyanonaphthalen-1-yl)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(4-cyanonaphthalen-1-yl)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-(4-cyano-1-naphthyl)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.532673
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.51583505
• LogD (pH = 7.4): 0.515832
• Log P: 0.51583505
• 摩尔折射率: 91.7069 cm^3
• 极化性: 35.396816 Å^3
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.24
• LOG S: -3.35
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 3