{8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene}amino 3,4,5-trimethoxybenzoate hydrochloride

• ChemBase编号: 183172
• 分子式: C18H25ClN2O5
• 平均质量: 384.8545
• 单一同位素质量: 384.14519959
• SMILES: N1(C2CC(=NOC(=O)c3cc(c(c(c3)OC)OC)OC)CC1CC2)C.Cl
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)ON=C1CC2CCC(C1)N2C.Cl
• InChI: InChI=1S/C18H24N2O5.ClH/c1-20-13-5-6-14(20)10-12(9-13)19-25-18(21)11-7-15(22-2)17(24-4)16(8-11)23-3;/h7-8,13-14H,5-6,9-10H2,1-4H3;1H
• InChIKey: RXPCLQOOBYAEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene}amino 3,4,5-trimethoxybenzoate hydrochloride
• IUPAC传统名: {8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene}amino 3,4,5-trimethoxybenzoate hydrochloride

登记号

• PubChem SID: 164239082
• PubChem CID: 52993291

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9171301
• LogD (pH = 7.4): 0.46225175
• Log P: 2.4319978
• 摩尔折射率: 92.3782 cm^3
• 极化性: 36.026505 Å^3
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

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