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

• ChemBase编号: 695960
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1(C(=O)CCCn2nnnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CCCn1cnnn1
• InChI: InChI=1S/C19H26N6O/c26-19(7-4-10-25-15-20-21-22-25)24-13-17-8-9-18(14-24)23(12-17)11-16-5-2-1-3-6-16/h1-3,5-6,15,17-18H,4,7-14H2/t17-,18-/m1/s1
• InChIKey: IBCOGKLSZCCVIJ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-[4-(1H-tetrazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8056751
• LogD (pH = 7.4): -0.071554415
• Log P: 1.1384573
• 摩尔折射率: 113.1733 cm^3
• 极化性: 38.364796 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.18
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6