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

• ChemBase编号: 203892
• 分子式: C30H32ClNO5
• 平均质量: 522.03178
• 单一同位素质量: 521.19690081
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl)CCC3
• Canonical SMILES: Clc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C30H32ClNO5/c1-18-25(13-12-22-21-5-4-6-23(21)29(34)37-28(18)22)36-17-26(33)32-16-15-30(35)14-3-2-7-24(30)27(32)19-8-10-20(31)11-9-19/h8-13,24,27,35H,2-7,14-17H2,1H3/t24-,27-,30-/m0/s1
• InChIKey: PSDRRRFPZYMZNZ-LFERIPGTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259802
• PubChem CID: 16400989

理论计算性质

• Acid pKa: 14.445961
• 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: 55.031948 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

• 分类: Derivatives & analogs of Natural Compounds