N-benzyl-2-{[(cyclopropylmethyl)amino]methyl}-N-methyl-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 318671
• 分子式: C22H28N2
• 平均质量: 320.47112
• 单一同位素质量: 320.22524891
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNCC1CC1
• Canonical SMILES: CN(C1(CNCC2CC2)Cc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H28N2/c1-24(16-19-7-3-2-4-8-19)22(17-23-15-18-11-12-18)13-20-9-5-6-10-21(20)14-22/h2-10,18,23H,11-17H2,1H3
• InChIKey: MOEIJJJRLOEGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-{[(cyclopropylmethyl)amino]methyl}-N-methyl-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-benzyl-2-{[(cyclopropylmethyl)amino]methyl}-N-methyl-1,3-dihydroinden-2-amine
• 别名: N-benzyl-2-{[(cyclopropylmethyl)amino]methyl}-N-methyl-2-indanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.54760337
• LogD (pH = 7.4): 1.3921765
• Log P: 4.367375
• 摩尔折射率: 101.5041 cm^3
• 极化性: 39.874107 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.78
• LOG S: -3.58
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 7