(1S,5R)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 727128
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(c(n(nc1C)CC)C)CN1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)C
• InChI: InChI=1S/C21H29N5O/c1-4-26-16(3)20(15(2)23-26)14-24-11-17-8-9-19(13-24)25(21(17)27)12-18-7-5-6-10-22-18/h5-7,10,17,19H,4,8-9,11-14H2,1-3H3/t17-,19+/m0/s1
• InChIKey: BRFNBIGWEOAIAU-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4432681
• LogD (pH = 7.4): 0.33017504
• Log P: 1.3761845
• 摩尔折射率: 117.4721 cm^3
• 极化性: 40.803196 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.18
• LOG S: -1.59
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5