1-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one

• ChemBase编号: 330154
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CCN([C@@H]2[C@@H](O)COC2)CCC1
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)CCc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H31N5O3/c25-18-14-27-13-17(18)22-6-2-7-23(10-9-22)19(26)4-3-15-11-16-12-20-5-1-8-24(16)21-15/h11,17-18,20,25H,1-10,12-14H2/t17-,18-/m0/s1
• InChIKey: WGQMZOAJDYPIHP-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• IUPAC传统名: 1-{4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepan-1-yl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propan-1-one
• 别名: (3R*,4S*)-4-{4-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-1,4-diazepan-1-yl}tetrahydro-3-furanol

理论计算性质

JChem

• Acid pKa: 13.744328
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.3078156
• LogD (pH = 7.4): -3.092673
• Log P: -1.5174559
• 摩尔折射率: 113.7064 cm^3
• 极化性: 39.93307 Å^3
• 极化表面积: 82.86 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: 6
• 质子供体: 2
• Log P: -0.28
• LOG S: -3.02
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4