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

• ChemBase编号: 618342
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: C12C(C(=O)N3CC(=O)N(CC3)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: O=C1N(Cc2ccc(c(c2)C)C)C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C23H27N3O4/c1-14-4-5-16(10-15(14)2)11-26-13-23-7-6-17(30-23)19(20(23)22(26)29)21(28)25-9-8-24(3)18(27)12-25/h4-7,10,17,19-20H,8-9,11-13H2,1-3H3/t17-,19?,20?,23-/m0/s1
• InChIKey: AHNUCLMPDIJZLX-AFIMQMJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.337297
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49412227
• LogD (pH = 7.4): 0.4941223
• Log P: 0.4941223
• 摩尔折射率: 111.9933 cm^3
• 极化性: 42.670822 Å^3
• 极化表面积: 70.16 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: 1.53
• LOG S: -2.81
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3