8-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-2-one

• ChemBase编号: 863900
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: c12c3C(=O)OCc2ccc(c1ccc3)CN1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)Cc1ccc2c3c1cccc3C(=O)OC2
• InChI: InChI=1S/C19H21NO4/c1-19(23)7-8-20(10-16(19)21)9-12-5-6-13-11-24-18(22)15-4-2-3-14(12)17(13)15/h2-6,16,21,23H,7-11H2,1H3/t16-,19+/m0/s1
• InChIKey: PESOQEGKCPEFCR-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-2-one
• IUPAC传统名: 8-{[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-2-one
• 别名: 6-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-1H,3H-naphtho[1,8-cd]pyran-1-one

理论计算性质

JChem

• Acid pKa: 13.479804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5608202
• LogD (pH = 7.4): 0.17785011
• Log P: 1.3671652
• 摩尔折射率: 91.0904 cm^3
• 极化性: 36.444 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -1.36
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 2