(1S,5R)-3-(isoquinolin-1-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 615072
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(c2c3c(ccn2)cccc3)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nccc2c1cccc2
• InChI: InChI=1S/C19H23N3O/c1-2-11-22-16-8-7-15(19(22)23)12-21(13-16)18-17-6-4-3-5-14(17)9-10-20-18/h3-6,9-10,15-16H,2,7-8,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: MYYKDSRBMYEQII-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(isoquinolin-1-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(isoquinolin-1-yl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1-isoquinolinyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0243285
• LogD (pH = 7.4): 3.0047007
• Log P: 3.0845516
• 摩尔折射率: 91.9107 cm^3
• 极化性: 36.26261 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3