2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-4H-chromen-4-one

• ChemBase编号: 359991
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC)cc(=O)c2c(o1)cccc2
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C18H21NO4/c1-3-12-11-19(9-8-18(12,2)22)17(21)16-10-14(20)13-6-4-5-7-15(13)23-16/h4-7,10,12,22H,3,8-9,11H2,1-2H3/t12-,18+/m0/s1
• InChIKey: HFVIFCZGMICPRP-KPZWWZAWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]-4H-chromen-4-one
• IUPAC传统名: 2-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one
• 别名: 2-{[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]carbonyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.0114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4600449
• LogD (pH = 7.4): 1.460045
• Log P: 1.4600451
• 摩尔折射率: 87.5889 cm^3
• 极化性: 33.2949 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.7
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 2