(1S,5R)-6-(cyclopropylmethyl)-3-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 532261
• 分子式: C16H28N6
• 平均质量: 304.43372
• 单一同位素质量: 304.23754493
• SMILES: n1nn(c(n1)C)CCCN1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Cc1nnnn1CCCN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C16H28N6/c1-13-17-18-19-22(13)8-2-7-20-9-15-5-6-16(12-20)21(11-15)10-14-3-4-14/h14-16H,2-12H2,1H3/t15-,16+/m0/s1
• InChIKey: LUXGSUWKIIFOMI-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.8706355
• LogD (pH = 7.4): -1.6176052
• Log P: 0.7521637
• 摩尔折射率: 100.6733 cm^3
• 极化性: 33.72397 Å^3
• 极化表面积: 50.08 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: 0.95
• LOG S: -1.22
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6