(1S,5R)-6-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 705076
• 分子式: C24H29N5
• 平均质量: 387.52056
• 单一同位素质量: 387.24229595
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: c1ccc(cn1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C24H29N5/c1-3-22(13-25-10-1)14-27-15-23-8-9-24(19-27)28(17-23)16-20-4-6-21(7-5-20)18-29-12-2-11-26-29/h1-7,10-13,23-24H,8-9,14-19H2/t23-,24+/m0/s1
• InChIKey: UWDNCFMFBYSSCQ-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-(1H-pyrazol-1-ylmethyl)benzyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14831634
• LogD (pH = 7.4): 1.9454156
• Log P: 2.9909823
• 摩尔折射率: 128.4439 cm^3
• 极化性: 45.37992 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.12
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6