(1S,5R)-3-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 631173
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C2(c3ccc(cc3)OC)CCCC2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C21H28N2O3/c1-22-17-8-5-15(19(22)24)13-23(14-17)20(25)21(11-3-4-12-21)16-6-9-18(26-2)10-7-16/h6-7,9-10,15,17H,3-5,8,11-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: JURRSJRLFOYBSL-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3758135
• LogD (pH = 7.4): 2.3758142
• Log P: 2.3758142
• 摩尔折射率: 99.4644 cm^3
• 极化性: 38.858204 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.91
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3