(3S,4S)-3,4-bis(hydroxymethyl)-N-(5-methoxy-2-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 464870
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: N1(C(=O)Nc2cc(ccc2C)OC)C[C@H]([C@@H](C1)CO)CO
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1CO)C(=O)Nc1cc(OC)ccc1C
• InChI: InChI=1S/C15H22N2O4/c1-10-3-4-13(21-2)5-14(10)16-15(20)17-6-11(8-18)12(7-17)9-19/h3-5,11-12,18-19H,6-9H2,1-2H3,(H,16,20)/t11-,12-/m0/s1
• InChIKey: OUICSNKZPZWQFB-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-3,4-bis(hydroxymethyl)-N-(5-methoxy-2-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-3,4-bis(hydroxymethyl)-N-(5-methoxy-2-methylphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-3,4-bis(hydroxymethyl)-N-(5-methoxy-2-methylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.126051
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.026012223
• LogD (pH = 7.4): 0.026011469
• Log P: 0.026012246
• 摩尔折射率: 81.0395 cm^3
• 极化性: 30.38214 Å^3
• 极化表面积: 82.03 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: 3
• Log P: -0.04
• LOG S: -2.62
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 4