1-methyl-2-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 865767
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc2c(n1C)cccc2)CN1[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C22H25N5O/c1-25-20-8-3-2-6-18(20)24-21(25)15-26-12-16-9-10-17(26)14-27(13-16)22(28)19-7-4-5-11-23-19/h2-8,11,16-17H,9-10,12-15H2,1H3/t16-,17-/m1/s1
• InChIKey: JTEVLLZOYYTWPW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,3-benzodiazole
• 别名: 1-methyl-2-{[(1R*,5R*)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8343567
• LogD (pH = 7.4): 2.0639
• Log P: 2.1641958
• 摩尔折射率: 108.0192 cm^3
• 极化性: 42.749153 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.94
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3