(1R,5S,6R,7S)-6-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 795031
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: [C@H]12[C@@H](C(=O)N3CC(C3)Oc3c(cccc3C)C)[C@H]3O[C@]1(CN(C2=O)C)C=C3
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C21H24N2O4/c1-12-5-4-6-13(2)18(12)26-14-9-23(10-14)19(24)16-15-7-8-21(27-15)11-22(3)20(25)17(16)21/h4-8,14-17H,9-11H2,1-3H3/t15-,16-,17+,21-/m0/s1
• InChIKey: PUWWYJWOWFQXDB-OPOADAIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-6-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,5S,6R,7S)-6-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (1R*,5S*,6R*,7S*)-6-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-3-methyl-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-4-one

理论计算性质

JChem

• Acid pKa: 16.395176
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.355073
• LogD (pH = 7.4): 1.3550731
• Log P: 1.3550731
• 摩尔折射率: 99.9029 cm^3
• 极化性: 38.454865 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.75
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3