(1R,2R,6S,7S)-4-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 468556
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(n(nnn1)C(c1ccccc1)C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: CC(n1nnnc1N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)c1ccccc1
• InChI: InChI=1S/C17H21N5O/c1-11(12-5-3-2-4-6-12)22-17(18-19-20-22)21-9-13-14(10-21)16-8-7-15(13)23-16/h2-6,11,13-16H,7-10H2,1H3/t11?,13-,14+,15+,16-
• InChIKey: UHJFWMBTRDHPII-VHKZYAGUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[1-(1-phenylethyl)-1,2,3,4-tetrazol-5-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[1-(1-phenylethyl)-1H-tetrazol-5-yl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3185878
• LogD (pH = 7.4): 2.3185883
• Log P: 2.3185883
• 摩尔折射率: 99.9832 cm^3
• 极化性: 32.96894 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 0.83
• LOG S: -2.18
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3