(1S,5R)-6-[3-(1H-pyrazol-1-yl)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 427006
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H25N5O/c29-23(20-5-1-6-21(12-20)28-11-3-10-25-28)27-16-19-7-8-22(27)17-26(15-19)14-18-4-2-9-24-13-18/h1-6,9-13,19,22H,7-8,14-17H2/t19-,22+/m0/s1
• InChIKey: WTQWHAKUSTUTPA-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[3-(1H-pyrazol-1-yl)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[3-(pyrazol-1-yl)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[3-(1H-pyrazol-1-yl)benzoyl]-3-(pyridin-3-ylmethyl)-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): 0.016434627
• LogD (pH = 7.4): 1.7444379
• Log P: 2.281063
• 摩尔折射率: 113.6187 cm^3
• 极化性: 43.738277 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.03
• LOG S: -1.6
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4