1-[(1R,5R)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 647737
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C19H26N2O2/c1-15(22)21-13-17-5-8-18(14-21)20(12-17)11-3-4-16-6-9-19(23-2)10-7-16/h3-4,6-7,9-10,17-18H,5,8,11-14H2,1-2H3/b4-3+/t17-,18-/m1/s1
• InChIKey: XTKCSEKETDKPBW-GVKUHWBJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5012424
• LogD (pH = 7.4): 1.2674319
• Log P: 2.010987
• 摩尔折射率: 93.5252 cm^3
• 极化性: 36.057495 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.68
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4