{1-[(1-ethyl-1H-indol-6-yl)methyl]pyrrolidin-3-yl}methanamine

• ChemBase编号: 619854
• 分子式: C16H23N3
• 平均质量: 257.37392
• 单一同位素质量: 257.18919775
• SMILES: n1(c2c(cc1)ccc(c2)CN1CC(CC1)CN)CC
• Canonical SMILES: NCC1CCN(C1)Cc1ccc2c(c1)n(CC)cc2
• InChI: InChI=1S/C16H23N3/c1-2-19-8-6-15-4-3-13(9-16(15)19)11-18-7-5-14(10-17)12-18/h3-4,6,8-9,14H,2,5,7,10-12,17H2,1H3
• InChIKey: JQHKFCCDVBZDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1-ethyl-1H-indol-6-yl)methyl]pyrrolidin-3-yl}methanamine
• IUPAC传统名: {1-[(1-ethylindol-6-yl)methyl]pyrrolidin-3-yl}methanamine
• 别名: ({1-[(1-ethyl-1H-indol-6-yl)methyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 2.05
• LOG S: -1.82
• 极化表面积: 34.19 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.014152
• LogD (pH = 7.4): -1.8536699
• Log P: 1.8626552
• 摩尔折射率: 80.8325 cm^3
• 极化性: 32.60795 Å^3
• 极化表面积: 34.19 Å^2
• 可自由旋转的化学键: 4