(1R,6S)-9-methyl-3-({5-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 535352
• 分子式: C19H31N9
• 平均质量: 385.50974
• 单一同位素质量: 385.27024204
• SMILES: n12c(cc(n1)CN1C[C@@H]3N([C@H](CC1)CC3)C)CN(CC2)CCCn1nnnc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1nn2c(c1)CN(CC2)CCCn1cnnn1
• InChI: InChI=1S/C19H31N9/c1-24-17-3-4-18(24)13-26(8-5-17)12-16-11-19-14-25(9-10-28(19)21-16)6-2-7-27-15-20-22-23-27/h11,15,17-18H,2-10,12-14H2,1H3/t17-,18+/m0/s1
• InChIKey: NZNOASIWMRRMEL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-({5-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-({5-[3-(1,2,3,4-tetrazol-1-yl)propyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-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-[3-(1H-tetrazol-1-yl)propyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -5.745405
• LogD (pH = 7.4): -2.7478886
• Log P: -0.21259509
• 摩尔折射率: 133.661 cm^3
• 极化性: 41.655373 Å^3
• 极化表面积: 71.14 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: 7
• 质子供体: 0
• Log P: -0.67
• LOG S: -1.74
• 极化表面积: 71.14 Å^2
• 可自由旋转的化学键: 6