(1S,5R)-6-propyl-3-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 742401
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3ccc(n4nnnc4)cc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H24N6O2/c1-2-9-24-17-8-5-15(19(24)27)11-23(12-17)18(26)10-14-3-6-16(7-4-14)25-13-20-21-22-25/h3-4,6-7,13,15,17H,2,5,8-12H2,1H3/t15-,17+/m0/s1
• InChIKey: DNAKXIRDSRDPSM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-{2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}-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): 0.9258276
• LogD (pH = 7.4): 0.92582804
• Log P: 0.92582804
• 摩尔折射率: 102.7334 cm^3
• 极化性: 38.73211 Å^3
• 极化表面积: 84.22 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: 1.09
• LOG S: -2.82
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5