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

• ChemBase编号: 330634
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)c2ccc(Oc3cc(ccc3)C)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: Cc1cccc(c1)Oc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C22H24N2O3/c1-15-4-3-5-20(12-15)27-19-10-7-16(8-11-19)22(26)24-13-17-6-9-18(14-24)23(2)21(17)25/h3-5,7-8,10-12,17-18H,6,9,13-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: YWBFNYFKYUQOPX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[4-(3-methylphenoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[4-(3-methylphenoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[4-(3-methylphenoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0426164
• LogD (pH = 7.4): 3.0426166
• Log P: 3.0426166
• 摩尔折射率: 103.7565 cm^3
• 极化性: 39.733437 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: 2.85
• LOG S: -4.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3