4-[(1R,7S)-3-(2-ethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxamide

• ChemBase编号: 621456
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: C12C(C(=O)N3CCN(C(=O)N)CC3)[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)N1CCN(CC1)C(=O)N
• InChI: InChI=1S/C18H26N4O5/c1-2-26-10-9-22-11-18-4-3-12(27-18)13(14(18)16(22)24)15(23)20-5-7-21(8-6-20)17(19)25/h3-4,12-14H,2,5-11H2,1H3,(H2,19,25)/t12-,13?,14?,18-/m0/s1
• InChIKey: SEVFQRHUOQYIRO-YGFYOVKCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,7S)-3-(2-ethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carbonyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[(1R,7S)-3-(2-ethoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carbonyl]piperazine-1-carboxamide
• 别名: 4-{[(3aR*,6S*)-2-(2-ethoxyethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindol-7-yl]carbonyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.269224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1537607
• LogD (pH = 7.4): -2.1537607
• Log P: -2.1537607
• 摩尔折射率: 96.3572 cm^3
• 极化性: 37.01344 Å^3
• 极化表面积: 105.41 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: -1.43
• LOG S: -0.46
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 5