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

• ChemBase编号: 837603
• 分子式: C17H23N3O5
• 平均质量: 349.38162
• 单一同位素质量: 349.16377085
• SMILES: C12C(C(=O)N3CC(=O)NCC3)[C@H]3O[C@]1(CN(C2=O)CCOCC)C=C3
• Canonical SMILES: CCOCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C17H23N3O5/c1-2-24-8-7-20-10-17-4-3-11(25-17)13(14(17)16(20)23)15(22)19-6-5-18-12(21)9-19/h3-4,11,13-14H,2,5-10H2,1H3,(H,18,21)/t11-,13?,14?,17-/m0/s1
• InChIKey: KUAMHCQUGNNZBZ-JQLKTRHNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-ethoxyethyl)-6-(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-(2-ethoxyethyl)-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(2-ethoxyethyl)-7-[(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: 13.811624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1710372
• LogD (pH = 7.4): -2.1710374
• Log P: -2.1710372
• 摩尔折射率: 88.1937 cm^3
• 极化性: 34.027725 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: -1.6
• LOG S: 0.01
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5