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

• ChemBase编号: 740678
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1cc2n(n1)CCCN(C2)C(C)C)C
• InChI: InChI=1S/C18H30N4O3/c1-12(2)20-6-5-7-22-14(9-20)8-15(19-22)18(24)21-10-16(23)17(11-21)25-13(3)4/h8,12-13,16-17,23H,5-7,9-11H2,1-4H3/t16-,17-/m0/s1
• InChIKey: PKQZLZMEDSCMEG-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.770249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4383427
• LogD (pH = 7.4): 0.21503009
• Log P: 0.59247893
• 摩尔折射率: 107.8198 cm^3
• 极化性: 37.08756 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.58
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4