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

• ChemBase编号: 504944
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)CCc2ncccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)CCc1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-15-19(23-14-22-15)13-24-10-16-5-7-18(12-24)25(11-16)20(26)8-6-17-4-2-3-9-21-17/h2-4,9,14,16,18H,5-8,10-13H2,1H3,(H,22,23)/t16-,18+/m0/s1
• InChIKey: MOAAHDNANFHWBY-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8690176
• LogD (pH = 7.4): -0.05114963
• Log P: 0.42679593
• 摩尔折射率: 100.9094 cm^3
• 极化性: 39.13435 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.09
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5