4-(2-methyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase编号: 825231
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCCn1ccnc1C
• InChI: InChI=1S/C21H29N5O/c1-17-22-10-12-25(17)11-4-6-21(27)26-14-18-7-8-20(26)16-24(13-18)15-19-5-2-3-9-23-19/h2-3,5,9-10,12,18,20H,4,6-8,11,13-16H2,1H3/t18-,20+/m0/s1
• InChIKey: PMADDAZYIPRVNF-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: (1S*,5R*)-6-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.015845
• LogD (pH = 7.4): 0.3254252
• Log P: 0.85106164
• 摩尔折射率: 105.3098 cm^3
• 极化性: 40.97486 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -1.08
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6