1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 610245
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)CCn3nnnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)CCn1cnnn1
• InChI: InChI=1S/C17H21N7O2/c25-16(5-8-23-12-19-20-21-23)24-10-13-1-2-15(24)11-22(9-13)17(26)14-3-6-18-7-4-14/h3-4,6-7,12-13,15H,1-2,5,8-11H2/t13-,15+/m0/s1
• InChIKey: BYRDYOWJJAUNBQ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-isonicotinoyl-6-[3-(1H-tetrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0141307
• LogD (pH = 7.4): -1.0113167
• Log P: -1.0112807
• 摩尔折射率: 106.5905 cm^3
• 极化性: 35.177998 Å^3
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.22
• LOG S: -2.06
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 4