(1S,5R)-3-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 598646
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CCC(=O)N1Cc2c(CC1)cccc2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H31N3O2/c1-2-11-25-20-8-7-19(22(25)27)14-23(16-20)12-10-21(26)24-13-9-17-5-3-4-6-18(17)15-24/h3-6,19-20H,2,7-16H2,1H3/t19-,20+/m0/s1
• InChIKey: IFAVNJJNYBOFHW-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-3-oxopropyl]-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): -0.88319564
• LogD (pH = 7.4): 0.876359
• Log P: 1.9469367
• 摩尔折射率: 107.1272 cm^3
• 极化性: 41.544598 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5