(3R,4S)-4-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-diazepan-1-yl)oxolan-3-ol

• ChemBase编号: 851876
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1n2c(cc1CN1CCN([C@@H]3[C@@H](O)COC3)CCC1)CNCC2
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C16H27N5O2/c22-16-12-23-11-15(16)20-4-1-3-19(6-7-20)10-13-8-14-9-17-2-5-21(14)18-13/h8,15-17,22H,1-7,9-12H2/t15-,16-/m0/s1
• InChIKey: RERQXONQNIARRL-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-diazepan-1-yl)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-diazepan-1-yl)oxolan-3-ol
• 别名: (3R*,4S*)-4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.744344
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.8897204
• LogD (pH = 7.4): -2.4448225
• Log P: -1.1511894
• 摩尔折射率: 99.7611 cm^3
• 极化性: 34.705517 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.23
• LOG S: 0.49
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3