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

• ChemBase编号: 641783
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)CCc2c([nH]nc2C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H29N5O/c1-15-20(16(2)24-23-15)7-8-21(27)26-13-18-5-6-19(26)14-25(12-18)11-17-4-3-9-22-10-17/h3-4,9-10,18-19H,5-8,11-14H2,1-2H3,(H,23,24)/t18-,19+/m0/s1
• InChIKey: NRDDORIVVMQVRU-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.317992
• LogD (pH = 7.4): 0.45806578
• Log P: 1.2550942
• 摩尔折射率: 107.338 cm^3
• 极化性: 40.885048 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