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

• ChemBase编号: 561105
• 分子式: C19H29N3O5S
• 平均质量: 411.51566
• 单一同位素质量: 411.18279204
• SMILES: C12C(C(=O)N3CCN(S(=O)(=O)C)CC3)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C19H29N3O5S/c1-18(2,3)11-21-12-19-6-5-13(27-19)14(15(19)17(21)24)16(23)20-7-9-22(10-8-20)28(4,25)26/h5-6,13-15H,7-12H2,1-4H3/t13-,14?,15?,19-/m0/s1
• InChIKey: FQFZTXCAVUMHKW-URGFFDDHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2,2-dimethylpropyl)-6-(4-methanesulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-(2,2-dimethylpropyl)-6-(4-methanesulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(2,2-dimethylpropyl)-7-{[4-(methylsulfonyl)piperazin-1-yl]carbonyl}-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.374935
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0127048
• LogD (pH = 7.4): -1.0127047
• Log P: -1.0127047
• 摩尔折射率: 103.6317 cm^3
• 极化性: 41.095306 Å^3
• 极化表面积: 87.23 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: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.51
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 3