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

• ChemBase编号: 337634
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CN2CCCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CN1CCCC1
• InChI: InChI=1S/C21H31N3O2/c1-26-20-8-5-17(6-9-20)12-23-13-18-4-7-19(15-23)24(14-18)21(25)16-22-10-2-3-11-22/h5-6,8-9,18-19H,2-4,7,10-16H2,1H3/t18-,19+/m0/s1
• InChIKey: GKENMVCVMZTKME-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-(pyrrolidin-1-ylacetyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.974085
• LogD (pH = 7.4): 0.4288566
• Log P: 1.6983674
• 摩尔折射率: 104.1766 cm^3
• 极化性: 40.701397 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.95
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5