(2S)-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 704127
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: N1(C(=O)[C@@H](n2nnnc2)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C16H15N7O/c1-11(23-10-18-20-21-23)16(24)22-8-13-7-17-15(19-14(13)9-22)12-5-3-2-4-6-12/h2-7,10-11H,8-9H2,1H3/t11-/m0/s1
• InChIKey: SYIQHECSWXCSOA-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: (2S)-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 2-phenyl-6-[(2S)-2-(1H-tetrazol-1-yl)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0822115
• LogD (pH = 7.4): 1.0822288
• Log P: 1.082229
• 摩尔折射率: 110.4491 cm^3
• 极化性: 33.168545 Å^3
• 极化表面积: 89.69 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: 6
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.4
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 3