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

• ChemBase编号: 524143
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(CC(=O)N3CCNCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1CCNCC1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H32N4O/c27-22(24-9-7-23-8-10-24)16-26-14-17-5-6-20(26)15-25(13-17)21-11-18-3-1-2-4-19(18)12-21/h1-4,17,20-21,23H,5-16H2/t17-,20+/m0/s1
• InChIKey: IGAANUBVHTYNSK-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.444279
• LogD (pH = 7.4): -1.518083
• Log P: 1.3026296
• 摩尔折射率: 108.6626 cm^3
• 极化性: 42.51822 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.76
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3