2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-chromen-4-one

• ChemBase编号: 613865
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)cc(=O)c2c(o1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C18H22N2O4/c1-19(2)8-12-9-20(10-13(12)11-21)18(23)17-7-15(22)14-5-3-4-6-16(14)24-17/h3-7,12-13,21H,8-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: JAXJGGUXEHXEHE-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4H-chromen-4-one
• IUPAC传统名: 2-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]chromen-4-one
• 别名: 2-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.08732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8994207
• LogD (pH = 7.4): -1.1516068
• Log P: -0.00823755
• 摩尔折射率: 92.0798 cm^3
• 极化性: 34.82392 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.28
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4