dimethyl[2-(2-{[(1S,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)ethyl]amine

• ChemBase编号: 555725
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(Cc2c(OCCN(C)C)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1OCCN(C)C
• InChI: InChI=1S/C21H35N3O/c1-4-11-24-15-18-9-10-20(24)17-23(14-18)16-19-7-5-6-8-21(19)25-13-12-22(2)3/h5-8,18,20H,4,9-17H2,1-3H3/t18-,20+/m0/s1
• InChIKey: XDFFKIPTMPFUDG-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(2-{[(1S,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)ethyl]amine
• IUPAC传统名: dimethyl[2-(2-{[(1S,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}phenoxy)ethyl]amine
• 别名: N,N-dimethyl-2-(2-{[(1S*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}phenoxy)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.277228
• LogD (pH = 7.4): -0.21046898
• Log P: 3.072152
• 摩尔折射率: 106.2271 cm^3
• 极化性: 41.784943 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.21
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 8