(1R,5R)-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 861512
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3n[nH]c(c3)CC(C)C)C[C@H](C1)CC2
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)C
• InChI: InChI=1S/C21H29N5O/c1-15(2)9-17-10-18(24-23-17)13-25-11-16-6-7-19(25)14-26(12-16)21(27)20-5-3-4-8-22-20/h3-5,8,10,15-16,19H,6-7,9,11-14H2,1-2H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: XVMNCDSRQQWPGM-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.354522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2375733
• LogD (pH = 7.4): 2.3485386
• Log P: 2.4204223
• 摩尔折射率: 106.8735 cm^3
• 极化性: 40.75585 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: 1.72
• LOG S: -3.35
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5