(1R,6S)-9-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 391786
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: n1n2c(cc1CN1C[C@@H]3N([C@H](CC1)CC3)C)CNCCC2
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H27N5/c1-19-14-3-4-15(19)12-20(8-5-14)11-13-9-16-10-17-6-2-7-21(16)18-13/h9,14-15,17H,2-8,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: UCHWMERQPLVHJA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,9-diazabicyclo[4.2.1]nonane
• 别名: 2-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.048946
• LogD (pH = 7.4): -3.1078632
• Log P: 0.2231702
• 摩尔折射率: 96.8007 cm^3
• 极化性: 33.386375 Å^3
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: 0.06
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 2