(1R)-1'-methyl-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-isoquinoline] hydrochloride

• ChemBase编号: 184787
• 分子式: C14H20ClN
• 平均质量: 237.7683
• 单一同位素质量: 237.12842733
• SMILES: c12c(C(NCC31CCCC3)C)cccc2.Cl
• Canonical SMILES: CC1NCC2(c3c1cccc3)CCCC2.Cl
• InChI: InChI=1S/C14H19N.ClH/c1-11-12-6-2-3-7-13(12)14(10-15-11)8-4-5-9-14;/h2-3,6-7,11,15H,4-5,8-10H2,1H3;1H
• InChIKey: HMPLHYLXIPLJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-1'-methyl-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-isoquinoline] hydrochloride
• IUPAC传统名: (1R)-1'-methyl-2',3'-dihydro-1'H-spiro[cyclopentane-1,4'-isoquinoline] hydrochloride

登记号

• PubChem SID: 164240697
• PubChem CID: 18531859

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.0149657065
• LogD (pH = 7.4): 1.088013
• Log P: 3.1564434
• 摩尔折射率: 63.3039 cm^3
• 极化性: 25.101702 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 0
• 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