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

• ChemBase编号: 410998
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C12C(C(=O)N3CCN(C(=O)N)CC3)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2)N1CCN(CC1)C(=O)N
• InChI: InChI=1S/C19H28N4O4/c1-18(2,3)10-23-11-19-5-4-12(27-19)13(14(19)16(23)25)15(24)21-6-8-22(9-7-21)17(20)26/h4-5,12-14H,6-11H2,1-3H3,(H2,20,26)/t12-,13?,14?,19-/m0/s1
• InChIKey: TZWXOLZRWYUUNX-WGFJEIQISA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,7S)-3-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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: 15.270097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8412893
• LogD (pH = 7.4): -0.84128904
• Log P: -0.84128904
• 摩尔折射率: 98.7074 cm^3
• 极化性: 38.103485 Å^3
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -1.84
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 3