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

• ChemBase编号: 669985
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: C12C(C(=O)N3CC(=O)NCC3)[C@H]3O[C@]1(CN(C2=O)CCOc1ccccc1)C=C3
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCOc1ccccc1)O2
• InChI: InChI=1S/C21H23N3O5/c25-16-12-23(9-8-22-16)19(26)17-15-6-7-21(29-15)13-24(20(27)18(17)21)10-11-28-14-4-2-1-3-5-14/h1-7,15,17-18H,8-13H2,(H,22,25)/t15-,17?,18?,21-/m0/s1
• InChIKey: VFSLGWOCWPYILT-NSUOALMASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.811623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83682007
• LogD (pH = 7.4): -0.8368202
• Log P: -0.83682007
• 摩尔折射率: 102.9538 cm^3
• 极化性: 39.865246 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -1.63
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5