3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-1-phenyl-1H-pyrrole

• ChemBase编号: 644420
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1cc(n(c1C)c1ccccc1)C
• InChI: InChI=1S/C19H24N2O2/c1-14-12-18(15(2)21(14)16-8-5-4-6-9-16)19(22)20-11-7-10-17(20)13-23-3/h4-6,8-9,12,17H,7,10-11,13H2,1-3H3/t17-/m1/s1
• InChIKey: FLWYUYDUYXJBGO-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-1-phenyl-1H-pyrrole
• IUPAC传统名: 3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-2,5-dimethyl-1-phenylpyrrole
• 别名: 3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-2,5-dimethyl-1-phenyl-1H-pyrrole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0504684
• LogD (pH = 7.4): 3.0504684
• Log P: 3.0504684
• 摩尔折射率: 103.2363 cm^3
• 极化性: 35.687984 Å^3
• 极化表面积: 34.47 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: 2
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.4
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4