(1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxy-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 339796
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(c(cc3)OC)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H28N2O3/c1-14-10-16(7-9-19(14)26-2)20(24)22-12-17-6-8-18(13-22)23(21(17)25)11-15-4-3-5-15/h7,9-10,15,17-18H,3-6,8,11-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: NUOSBVFWMNZMCG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxy-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(4-methoxy-3-methylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(4-methoxy-3-methylbenzoyl)-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): 2.6098032
• LogD (pH = 7.4): 2.6098042
• Log P: 2.6098042
• 摩尔折射率: 100.5219 cm^3
• 极化性: 38.569668 Å^3
• 极化表面积: 49.85 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: 2.6
• LOG S: -4.02
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4