1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 619297
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: N1([C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H26N2OS/c1-23-13-19(22)21-11-14-6-7-17(21)12-20(10-14)18-8-15-4-2-3-5-16(15)9-18/h2-5,14,17-18H,6-13H2,1H3/t14-,17+/m0/s1
• InChIKey: CARLKTCKVCXADJ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(methylsulfanyl)ethanone
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(methylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.62975
• LogD (pH = 7.4): 0.97320527
• Log P: 2.5606341
• 摩尔折射率: 96.9584 cm^3
• 极化性: 37.728767 Å^3
• 极化表面积: 23.55 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: 3.34
• LOG S: -4.46
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3