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

• ChemBase编号: 499941
• 分子式: C18H23FN6O
• 平均质量: 358.4132232
• 单一同位素质量: 358.19173761
• SMILES: N1(C(=O)CCn2nnnc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CCn1cnnn1
• InChI: InChI=1S/C18H23FN6O/c19-16-4-1-14(2-5-16)9-23-10-15-3-6-17(12-23)25(11-15)18(26)7-8-24-13-20-21-22-24/h1-2,4-5,13,15,17H,3,6-12H2/t15-,17+/m0/s1
• InChIKey: NXOXNVCRWJWVBU-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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-(4-fluorobenzyl)-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): -1.5025337
• LogD (pH = 7.4): 0.26457116
• Log P: 0.99249804
• 摩尔折射率: 108.6347 cm^3
• 极化性: 36.228035 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: 1.46
• LOG S: -3.06
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5