7-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-4-methyl-2H-chromen-2-one

• ChemBase编号: 743533
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1cc2oc(=O)cc(c2cc1)C)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H27N3O3/c1-14-9-20(25)26-19-10-15(3-4-16(14)19)11-22-12-17(18(24)13-22)23-7-5-21(2)6-8-23/h3-4,9-10,17-18,24H,5-8,11-13H2,1-2H3/t17-,18-/m0/s1
• InChIKey: NEAUSUCLTVCFRF-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-4-methylchromen-2-one
• 别名: 7-{[(3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 14.1848135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4379652
• LogD (pH = 7.4): -0.21592127
• Log P: 1.1478223
• 摩尔折射率: 102.1062 cm^3
• 极化性: 39.6915 Å^3
• 极化表面积: 56.25 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: 6
• 质子供体: 1
• Log P: -0.22
• LOG S: -0.61
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3