(1s,4s)-4-{4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase编号: 571497
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H25N5O2/c18-10-1-3-11(4-2-10)22-9-14(19-20-22)17(23)21-7-12-13(8-21)16-6-5-15(12)24-16/h9-13,15-16H,1-8,18H2/t10-,11+,12-,13+,15+,16-
• InChIKey: QGFLQVGAKXAGQT-IEDKCXKXSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: (cis-4-{4-[(3aR*,4R*,7S*,7aS*)-octahydro-2H-4,7-epoxyisoindol-2-ylcarbonyl]-1H-1,2,3-triazol-1-yl}cyclohexyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.985625
• LogD (pH = 7.4): -2.698873
• Log P: 0.04227751
• 摩尔折射率: 99.6747 cm^3
• 极化性: 34.155617 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.82
• LOG S: -1.37
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 2