1-[(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}furan-2-yl)methyl]pyridin-1-ium bromide

• ChemBase编号: 202293
• 分子式: C27H36BrNO3
• 平均质量: 502.48364
• 单一同位素质量: 501.18785602
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(C[n+]2ccccc2)occ1)C.[Br-]
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1C[n+]1ccccc1)C.[Br-]
• InChI: InChI=1S/C27H36NO3.BrH/c1-20-9-12-24-26(2,14-8-15-27(24,3)25(29)30-4)22(20)11-10-21-13-18-31-23(21)19-28-16-6-5-7-17-28;/h5-7,13,16-18,22,24H,1,8-12,14-15,19H2,2-4H3;1H/q+1;/p-1/t22-,24?,26+,27-;/m0./s1
• InChIKey: WSZZCTCGAHNIAC-NHMHNCEGSA-M

名称和登记号

名称

• IUPAC标准名: 1-[(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}furan-2-yl)methyl]pyridin-1-ium bromide
• IUPAC传统名: 1-[(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}furan-2-yl)methyl]pyridin-1-ium bromide

登记号

• PubChem SID: 164258203
• PubChem CID: 52993912

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.7645743
• LogD (pH = 7.4): 1.7645743
• Log P: 1.7645743
• 摩尔折射率: 123.2618 cm^3
• 极化性: 48.18537 Å^3
• 极化表面积: 43.32 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: Br-
• 分类: Derivatives & analogs of Natural Compounds