1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one

• ChemBase编号: 385113
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(nnnc1)c1ccc(OCC(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)cc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H26N6O2/c1-2-9-23-10-15-3-4-17(23)12-24(11-15)19(26)13-27-18-7-5-16(6-8-18)25-14-20-21-22-25/h5-8,14-15,17H,2-4,9-13H2,1H3/t15-,17-/m1/s1
• InChIKey: BKYKXWYTVFVLBF-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenoxy]ethanone
• 别名: (1R*,5R*)-6-propyl-3-{[4-(1H-tetrazol-1-yl)phenoxy]acetyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.569275
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.90529
• LogD (pH = 7.4): -0.28778186
• Log P: 1.2679278
• 摩尔折射率: 104.3004 cm^3
• 极化性: 39.716 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.36
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6