(3S,4S)-1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 460462
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C17H27N5O2/c1-19-5-4-8-22-13(10-19)9-14(18-22)17(24)21-11-15(16(23)12-21)20-6-2-3-7-20/h9,15-16,23H,2-8,10-12H2,1H3/t15-,16-/m0/s1
• InChIKey: JWCLODYJWWERTM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[(5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.165076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5562997
• LogD (pH = 7.4): -1.4077798
• Log P: -0.4828695
• 摩尔折射率: 104.0016 cm^3
• 极化性: 35.344532 Å^3
• 极化表面积: 64.84 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: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.65
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 2