(1R,5R)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 473409
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3c(n[nH]c3)c3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C23H25N5O/c29-23(21-8-4-5-11-24-21)28-14-17-9-10-20(16-28)27(13-17)15-19-12-25-26-22(19)18-6-2-1-3-7-18/h1-8,11-12,17,20H,9-10,13-16H2,(H,25,26)/t17-,20-/m1/s1
• InChIKey: CVBOZLHIEIXYCD-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.475341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3621652
• LogD (pH = 7.4): 2.1340103
• Log P: 2.9183547
• 摩尔折射率: 113.3366 cm^3
• 极化性: 44.434235 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.52
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4