2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 364057
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(CC(=O)N2CCNCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC(=O)N1CCNCC1
• InChI: InChI=1S/C21H32N4O2/c1-27-20-6-3-17(4-7-20)12-23-13-18-2-5-19(15-23)25(14-18)16-21(26)24-10-8-22-9-11-24/h3-4,6-7,18-19,22H,2,5,8-16H2,1H3/t18-,19+/m0/s1
• InChIKey: PQZASJQTRLNFQK-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-(piperazin-1-yl)ethanone
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6492352
• LogD (pH = 7.4): -1.21821
• Log P: 0.7566415
• 摩尔折射率: 107.391 cm^3
• 极化性: 42.227577 Å^3
• 极化表面积: 48.05 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.04
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5