(1S,5R)-6-(cyclobutylmethyl)-3-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 715562
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCn1nnnc1C)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)CCCn1nnnc1C
• InChI: InChI=1S/C17H28N6O/c1-13-18-19-20-23(13)9-3-8-21-11-15-6-7-16(12-21)22(17(15)24)10-14-4-2-5-14/h14-16H,2-12H2,1H3/t15-,16+/m0/s1
• InChIKey: CXTLKZYSEXLRSQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2554014
• LogD (pH = 7.4): -0.49051145
• Log P: 0.5371964
• 摩尔折射率: 104.9475 cm^3
• 极化性: 35.270775 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.43
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6