(3R,9R)-N-cyclohexyl-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide

• ChemBase编号: 628819
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: [C@H]12N(C(=O)[C@@H]3N(C1=O)CCC3)CCN(C(=O)NC1CCCCC1)C2
• Canonical SMILES: O=C(N1CCN2[C@H](C1)C(=O)N1[C@@H](C2=O)CCC1)NC1CCCCC1
• InChI: InChI=1S/C17H26N4O3/c22-15-13-7-4-8-20(13)16(23)14-11-19(9-10-21(14)15)17(24)18-12-5-2-1-3-6-12/h12-14H,1-11H2,(H,18,24)/t13-,14-/m1/s1
• InChIKey: VVFPZMXKCKWEOR-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9R)-N-cyclohexyl-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-11-carboxamide
• IUPAC传统名: (3R,9R)-N-cyclohexyl-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-11-carboxamide
• 别名: (6aR,11aR)-N-cyclohexyl-6,11-dioxooctahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.13315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1700896
• LogD (pH = 7.4): -0.17008933
• Log P: -0.17008932
• 摩尔折射率: 87.3409 cm^3
• 极化性: 33.959656 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.85
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1