(3S,4S)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(1,4-oxazepan-4-yl)pyrrolidin-3-ol

• ChemBase编号: 852159
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c12c(C(=O)N3C[C@@H]([C@H](C3)O)N3CCCOCC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1C[C@@H]([C@H](C1)O)N1CCOCCC1
• InChI: InChI=1S/C18H25N5O3/c1-12-8-13(2)23-17(20-12)14(9-19-23)18(25)22-10-15(16(24)11-22)21-4-3-6-26-7-5-21/h8-9,15-16,24H,3-7,10-11H2,1-2H3/t15-,16-/m0/s1
• InChIKey: YDZXZDLGCCQNNM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(1,4-oxazepan-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(1,4-oxazepan-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-4-(1,4-oxazepan-4-yl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165012
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4624128
• LogD (pH = 7.4): -0.88452137
• Log P: -0.6000925
• 摩尔折射率: 108.0093 cm^3
• 极化性: 36.765408 Å^3
• 极化表面积: 83.2 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: 6
• 质子供体: 1
• Log P: -1.73
• LOG S: -1.65
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 2