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

• ChemBase编号: 352935
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(nnnc1C)c1ccc(CC(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)cc1
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C20H26N6O2/c1-3-10-25-18-9-6-16(20(25)28)12-24(13-18)19(27)11-15-4-7-17(8-5-15)26-14(2)21-22-23-26/h4-5,7-8,16,18H,3,6,9-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: LRCAOSQSSFVLCR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]acetyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetyl}-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): 1.0488921
• LogD (pH = 7.4): 1.0488927
• Log P: 1.0488927
• 摩尔折射率: 107.1741 cm^3
• 极化性: 40.491013 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: 1.4
• LOG S: -3.18
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5