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

• ChemBase编号: 651940
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: N1(C(=O)CCn2nnnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C18H24N6O/c25-18(8-9-24-14-19-20-21-24)23-12-16-6-7-17(13-23)22(11-16)10-15-4-2-1-3-5-15/h1-5,14,16-17H,6-13H2/t16-,17-/m1/s1
• InChIKey: FZTQJIGOGIPTAN-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-[3-(1H-tetrazol-1-yl)propanoyl]-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): -2.094336
• LogD (pH = 7.4): -0.36021534
• Log P: 0.8497961
• 摩尔折射率: 108.4183 cm^3
• 极化性: 36.52584 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.89
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5