1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-2-phenylethan-1-one

• ChemBase编号: 831082
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(C(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2C[C@@H]3CC2)c2ccccc2)nnnc1C
• Canonical SMILES: O=C(C(n1nnnc1C)c1ccccc1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C19H23N5O/c1-12-20-21-22-24(12)18(13-5-3-2-4-6-13)19(25)23-10-16-14-7-8-15(9-14)17(16)11-23/h2-6,14-18H,7-11H2,1H3/t14-,15+,16-,17+,18?
• InChIKey: BZRNWUXKQLNSGW-FVGDGBDSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-2-phenylethan-1-one
• IUPAC传统名: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)-2-phenylethanone
• 别名: (1R*,2R*,6S*,7S*)-4-[(5-methyl-1H-tetrazol-1-yl)(phenyl)acetyl]-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7574964
• LogD (pH = 7.4): 1.7574968
• Log P: 1.7574968
• 摩尔折射率: 106.6114 cm^3
• 极化性: 36.030117 Å^3
• 极化表面积: 63.91 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: 2.54
• LOG S: -3.83
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3