7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 203553
• 分子式: C24H29NO5
• 平均质量: 411.49076
• 单一同位素质量: 411.20457303
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2)CCC3
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C24H29NO5/c1-15-20(9-8-18-17-6-4-7-19(17)23(27)30-22(15)18)29-14-21(26)25-12-11-24(28)10-3-2-5-16(24)13-25/h8-9,16,28H,2-7,10-14H2,1H3/t16-,24-/m0/s1
• InChIKey: OALWAJUQFFMZPU-FYSMJZIKSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 7-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-6-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164259463
• PubChem CID: 11875783

理论计算性质

• Acid pKa: 14.466875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5146153
• LogD (pH = 7.4): 2.5146153
• Log P: 2.5146153
• 摩尔折射率: 112.2928 cm^3
• 极化性: 43.581432 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds