(3aR,8aR,9aR)-3-[({2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}amino)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one hydrochloride

• ChemBase编号: 188321
• 分子式: C31H46ClNO4
• 平均质量: 532.15424
• 单一同位素质量: 531.31153664
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCCC1(c2ccc(cc2)OC)CC(OCC1)(C)C.Cl
• Canonical SMILES: COc1ccc(cc1)C1(CCNCC2C(=O)O[C@H]3[C@@H]2CC2C(=C)CCC[C@@]2(C3)C)CCOC(C1)(C)C.Cl
• InChI: InChI=1S/C31H45NO4.ClH/c1-21-7-6-12-30(4)18-27-24(17-26(21)30)25(28(33)36-27)19-32-15-13-31(14-16-35-29(2,3)20-31)22-8-10-23(34-5)11-9-22;/h8-11,24-27,32H,1,6-7,12-20H2,2-5H3;1H/t24-,25?,26?,27-,30-,31?;/m1./s1
• InChIKey: FXYXYFVGDMCKBB-HLABOTNESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-3-[({2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}amino)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one hydrochloride
• IUPAC传统名: (3aR,8aR,9aR)-3-[({2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}amino)methyl]-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one hydrochloride

登记号

• PubChem SID: 164244231
• PubChem CID: 52993591

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8106422
• LogD (pH = 7.4): 2.6005666
• Log P: 5.022981
• 摩尔折射率: 142.6626 cm^3
• 极化性: 56.795715 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds