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

• ChemBase编号: 501563
• 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)Cc1ccncc1)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)CCCn1ccnc1C
• InChI: InChI=1S/C21H29N5O/c1-17-23-10-12-25(17)11-2-3-21(27)26-15-19-4-5-20(26)16-24(14-19)13-18-6-8-22-9-7-18/h6-10,12,19-20H,2-5,11,13-16H2,1H3/t19-,20+/m0/s1
• InChIKey: UCEKONAXGMCLDN-VQTJNVASSA-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-4-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-4-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-(4-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): -2.8981578
• LogD (pH = 7.4): -0.3546417
• Log P: 0.7695898
• 摩尔折射率: 105.832 cm^3
• 极化性: 40.973766 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