(1S,5R)-6-propyl-3-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 394459
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C19H24N6O2/c1-2-9-25-17-8-7-16(19(25)27)11-23(12-17)18(26)15-5-3-14(4-6-15)10-24-13-20-21-22-24/h3-6,13,16-17H,2,7-12H2,1H3/t16-,17+/m0/s1
• InChIKey: QHRVFKWATNBKRK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-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): 1.0121768
• LogD (pH = 7.4): 1.0121773
• Log P: 1.0121773
• 摩尔折射率: 113.8363 cm^3
• 极化性: 37.78884 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: 0.35
• LOG S: -3.5
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5