(1r,4r)-4-[(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 216473
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C24H27NO6/c1-12-8-18-21(22-20(12)13(2)11-30-22)14(3)17(24(29)31-18)9-19(26)25-10-15-4-6-16(7-5-15)23(27)28/h8,11,15-16H,4-7,9-10H2,1-3H3,(H,25,26)(H,27,28)/t15-,16-
• InChIKey: QTJWGRRPYOHVJD-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-[(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-[(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164272383
• PubChem CID: 1769063

理论计算性质

• Acid pKa: 4.4689426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4740176
• LogD (pH = 7.4): 0.7084345
• Log P: 3.542359
• 摩尔折射率: 114.0814 cm^3
• 极化性: 44.866985 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds