6',7'-dimethoxy-2'-methyl-2',3'-dihydro-1'H-spiro[cyclohexane-1,4'-isoquinoline]-4-ol hydrochloride

• ChemBase编号: 182599
• 分子式: C17H26ClNO3
• 平均质量: 327.84624
• 单一同位素质量: 327.16012138
• SMILES: c12[C@@]3(CN(Cc1cc(c(c2)OC)OC)C)CCC(CC3)O.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CN(C[C@@]12CCC(CC1)O)C.Cl
• InChI: InChI=1S/C17H25NO3.ClH/c1-18-10-12-8-15(20-2)16(21-3)9-14(12)17(11-18)6-4-13(19)5-7-17;/h8-9,13,19H,4-7,10-11H2,1-3H3;1H/t13?,17-
• InChIKey: ICWXUWLJDDZBBG-YVZGCWJYSA-N

名称和登记号

名称

• IUPAC标准名: 6',7'-dimethoxy-2'-methyl-2',3'-dihydro-1'H-spiro[cyclohexane-1,4'-isoquinoline]-4-ol hydrochloride
• IUPAC传统名: 6',7'-dimethoxy-2'-methyl-1',3'-dihydrospiro[cyclohexane-1,4'-isoquinoline]-4-ol hydrochloride

登记号

• PubChem SID: 164238509
• PubChem CID: 52993260

理论计算性质

• Acid pKa: 15.258918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6309895
• LogD (pH = 7.4): 1.1362484
• Log P: 1.8654238
• 摩尔折射率: 83.3767 cm^3
• 极化性: 32.540882 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 2
• 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