7-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-8-methyl-4-propyl-2H-chromen-2-one

• ChemBase编号: 203862
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C24H31NO5/c1-3-6-17-13-22(27)30-23-16(2)20(9-8-19(17)23)29-15-21(26)25-12-11-24(28)10-5-4-7-18(24)14-25/h8-9,13,18,28H,3-7,10-12,14-15H2,1-2H3/t18-,24-/m0/s1
• InChIKey: YJGRQRIZYGRVRQ-UUOWRZLLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259772
• PubChem CID: 11875830

理论计算性质

• Acid pKa: 14.466875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0273595
• LogD (pH = 7.4): 3.0273595
• Log P: 3.0273595
• 摩尔折射率: 114.3389 cm^3
• 极化性: 44.304195 Å^3
• 极化表面积: 76.07 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

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