[(1,3-dimethylpyrrolidin-3-yl)methyl][(5-fluoro-1-methyl-1H-indol-2-yl)methyl]methylamine

• ChemBase编号: 335453
• 分子式: C18H26FN3
• 平均质量: 303.4175432
• 单一同位素质量: 303.21107607
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN(CC1(CN(CC1)C)C)C
• Canonical SMILES: CN(CC1(C)CCN(C1)C)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C18H26FN3/c1-18(7-8-20(2)12-18)13-21(3)11-16-10-14-9-15(19)5-6-17(14)22(16)4/h5-6,9-10H,7-8,11-13H2,1-4H3
• InChIKey: YJJIAAOOUHWFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethylpyrrolidin-3-yl)methyl][(5-fluoro-1-methyl-1H-indol-2-yl)methyl]methylamine
• IUPAC传统名: [(1,3-dimethylpyrrolidin-3-yl)methyl][(5-fluoro-1-methylindol-2-yl)methyl]methylamine
• 别名: 1-(1,3-dimethylpyrrolidin-3-yl)-N-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.4069915
• LogD (pH = 7.4): 0.24803792
• Log P: 2.8765302
• 摩尔折射率: 90.59 cm^3
• 极化性: 35.86121 Å^3
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.17
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 4