9-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 204419
• 分子式: C30H32ClNO5
• 平均质量: 522.03178
• 单一同位素质量: 521.19690081
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)N1[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CC[C@@]3([C@H]([C@@H]2c2ccc(cc2)Cl)CCCC3)O)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C30H32ClNO5/c1-18-15-24(27-21-5-4-6-22(21)29(34)37-25(27)16-18)36-17-26(33)32-14-13-30(35)12-3-2-7-23(30)28(32)19-8-10-20(31)11-9-19/h8-11,15-16,23,28,35H,2-7,12-14,17H2,1H3/t23-,28-,30-/m0/s1
• InChIKey: NGNXSLTURYOURJ-TVHSXNCYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 9-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-7-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164260329
• PubChem CID: 16401132

理论计算性质

• Acid pKa: 14.445956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9029
• LogD (pH = 7.4): 4.9029
• Log P: 4.9029
• 摩尔折射率: 141.3804 cm^3
• 极化性: 55.032017 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

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