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

• ChemBase编号: 734040
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CC(=O)NCC1)C=C3)C(CC)CC
• Canonical SMILES: CCC(N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCNC(=O)C1)CC
• InChI: InChI=1S/C18H25N3O4/c1-3-11(4-2)21-10-18-6-5-12(25-18)14(15(18)17(21)24)16(23)20-8-7-19-13(22)9-20/h5-6,11-12,14-15H,3-4,7-10H2,1-2H3,(H,19,22)/t12-,14?,15?,18-/m0/s1
• InChIKey: JMFCCPZPMMOLGC-UQPDNBCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(3-oxopiperazine-1-carbonyl)-3-(pentan-3-yl)-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-(pentan-3-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(1-ethylpropyl)-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: 13.728755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66244197
• LogD (pH = 7.4): -0.6624421
• Log P: -0.6624419
• 摩尔折射率: 90.617 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