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

• ChemBase编号: 384575
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C12C(C(=O)N3CC(=O)NCC3)[C@H]3O[C@]1(CN(C2=O)CCC(C)C)C=C3
• Canonical SMILES: CC(CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCNC(=O)C1)C
• InChI: InChI=1S/C18H25N3O4/c1-11(2)4-7-21-10-18-5-3-12(25-18)14(15(18)17(21)24)16(23)20-8-6-19-13(22)9-20/h3,5,11-12,14-15H,4,6-10H2,1-2H3,(H,19,22)/t12-,14?,15?,18-/m0/s1
• InChIKey: UOERIJTXSADGPJ-UQPDNBCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-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: 13.811662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8699516
• LogD (pH = 7.4): -0.8699517
• Log P: -0.86995155
• 摩尔折射率: 90.8238 cm^3
• 极化性: 35.11759 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -1.4
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4