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

• ChemBase编号: 766152
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCOCC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: CCOCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H30N2O3/c1-3-25-11-10-20(23)22-14-17-4-7-18(22)15-21(13-17)12-16-5-8-19(24-2)9-6-16/h5-6,8-9,17-18H,3-4,7,10-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: ITDUUBDBPXGBGU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-ethoxy-1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: (1S*,5R*)-6-(3-ethoxypropanoyl)-3-(4-methoxybenzyl)-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): -0.9644452
• LogD (pH = 7.4): 0.801338
• Log P: 1.8207705
• 摩尔折射率: 99.108 cm^3
• 极化性: 38.751476 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.75
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7