(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)[2-(pyrrolidin-1-yl)ethyl]amine dihydrochloride

• ChemBase编号: 181134
• 分子式: C16H26Cl2N2O
• 平均质量: 333.29644
• 单一同位素质量: 332.14221882
• SMILES: c12C(OCCc1cccc2)CNCCN1CCCC1.Cl.Cl
• Canonical SMILES: N(CC1OCCc2c1cccc2)CCN1CCCC1.Cl.Cl
• InChI: InChI=1S/C16H24N2O.2ClH/c1-2-6-15-14(5-1)7-12-19-16(15)13-17-8-11-18-9-3-4-10-18;;/h1-2,5-6,16-17H,3-4,7-13H2;2*1H
• InChIKey: PPGGZRILJMIAJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)[2-(pyrrolidin-1-yl)ethyl]amine dihydrochloride
• IUPAC传统名: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)[2-(pyrrolidin-1-yl)ethyl]amine dihydrochloride

登记号

• PubChem SID: 164237044
• PubChem CID: 52993156

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.21479
• LogD (pH = 7.4): 0.14264095
• Log P: 2.0087168
• 摩尔折射率: 78.8894 cm^3
• 极化性: 30.967104 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: 2 HCl
• 分类: Rare Derivatives of Natural Compounds