(furan-3-ylmethyl)(methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine

• ChemBase编号: 748678
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: N1(CC(CN(Cc2cocc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(Cc1cocc1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C17H22N2O/c1-18(12-16-8-10-20-14-16)11-15-7-9-19(13-15)17-5-3-2-4-6-17/h2-6,8,10,14-15H,7,9,11-13H2,1H3
• InChIKey: PCUHKAOAHHRITK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)(methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: (furan-3-ylmethyl)(methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• 别名: (3-furylmethyl)methyl[(1-phenylpyrrolidin-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.031295158
• LogD (pH = 7.4): 1.672178
• Log P: 3.0304031
• 摩尔折射率: 83.1819 cm^3
• 极化性: 31.627686 Å^3
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.06
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 5