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

• ChemBase编号: 317245
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: C12C(C(=O)N3CCC(=O)NCC3)[C@H]3O[C@]1(CN(C2=O)Cc1c(ccc(c1)C)C)C=C3
• Canonical SMILES: O=C1NCCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cc(C)ccc1C)O2
• InChI: InChI=1S/C23H27N3O4/c1-14-3-4-15(2)16(11-14)12-26-13-23-7-5-17(30-23)19(20(23)22(26)29)21(28)25-9-6-18(27)24-8-10-25/h3-5,7,11,17,19-20H,6,8-10,12-13H2,1-2H3,(H,24,27)/t17-,19?,20?,23-/m0/s1
• InChIKey: UXYHHWLVWRFMRF-AFIMQMJHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(2,5-dimethylphenyl)methyl]-6-(5-oxo-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-[(2,5-dimethylphenyl)methyl]-6-(5-oxo-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(2,5-dimethylbenzyl)-7-[(5-oxo-1,4-diazepan-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 14.141873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50745887
• LogD (pH = 7.4): 0.5074589
• Log P: 0.507459
• 摩尔折射率: 111.796 cm^3
• 极化性: 42.670834 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.83
• LOG S: -3.05
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3