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

• ChemBase编号: 670789
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(nnnc1C)c1cc(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)ccc1
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C19H24N6O2/c1-3-9-24-17-8-7-15(19(24)27)11-23(12-17)18(26)14-5-4-6-16(10-14)25-13(2)20-21-22-25/h4-6,10,15,17H,3,7-9,11-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: ISMQSZVVTLYPOB-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]-6-propyl-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): 1.0687267
• LogD (pH = 7.4): 1.0687274
• Log P: 1.0687274
• 摩尔折射率: 103.1227 cm^3
• 极化性: 38.44495 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.23
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4