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

• ChemBase编号: 649453
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)C(=O)CNC
• Canonical SMILES: CNCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H27N3O2/c1-19-9-18(22)21-12-15-3-6-16(21)13-20(11-15)10-14-4-7-17(23-2)8-5-14/h4-5,7-8,15-16,19H,3,6,9-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: JWZLCOIKOPRYDM-JKSUJKDBSA-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-(methylamino)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(methylamino)ethanone
• 别名: 2-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.574346
• LogD (pH = 7.4): -1.2820762
• Log P: 0.90952194
• 摩尔折射率: 91.3409 cm^3
• 极化性: 35.903603 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.32
• LOG S: -2.64
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5