(1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 862930
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H27N3/c1-2-9-22-13-16-3-5-18(22)14-21(12-16)11-15-4-6-19-17(10-15)7-8-20-19/h4,6-8,10,16,18,20H,2-3,5,9,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: AIKIDMVKEQLLJB-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.408474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.47145617
• LogD (pH = 7.4): 1.621551
• Log P: 3.3099406
• 摩尔折射率: 92.8313 cm^3
• 极化性: 37.48881 Å^3
• 极化表面积: 22.27 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: 1
• Log P: 3.08
• LOG S: -2.99
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 4