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

• ChemBase编号: 631941
• 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@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C18H24N6O/c25-18(8-9-23-14-19-20-21-23)24-12-16-6-7-17(24)13-22(11-16)10-15-4-2-1-3-5-15/h1-5,14,16-17H,6-13H2/t16-,17+/m0/s1
• InChIKey: IEZYWOGEGDLFGI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzyl-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-benzyl-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-benzyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2308028
• LogD (pH = 7.4): -0.5518075
• 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