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

• ChemBase编号: 436030
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)Cc2onc(c2)C)[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)Cc1onc(c1)C
• InChI: InChI=1S/C21H27N3O3/c1-15-9-20(27-22-15)10-21(25)24-13-17-3-6-18(24)14-23(12-17)11-16-4-7-19(26-2)8-5-16/h4-5,7-9,17-18H,3,6,10-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: RJZITBITACPXKC-ZWKOTPCHSA-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-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(3-methyl-5-isoxazolyl)acetyl]-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): -1.0333384
• LogD (pH = 7.4): 0.7399949
• Log P: 1.6513278
• 摩尔折射率: 103.8395 cm^3
• 极化性: 39.87733 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.48
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5