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

• ChemBase编号: 458507
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)CCc2n[nH]c(c2C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C21H29N5O/c1-15-16(2)23-24-20(15)8-9-21(27)26-12-17-6-7-19(26)14-25(11-17)13-18-5-3-4-10-22-18/h3-5,10,17,19H,6-9,11-14H2,1-2H3,(H,23,24)/t17-,19+/m0/s1
• InChIKey: OATOUIGXFANBNQ-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26170278
• LogD (pH = 7.4): 1.3119607
• Log P: 1.5925332
• 摩尔折射率: 106.8417 cm^3
• 极化性: 40.88889 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: 1.66
• LOG S: -2.0
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5