(3S)-1-({5-[(4,5-dimethylfuran-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-fluoropyrrolidine

• ChemBase编号: 441400
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: c12n(nc(c1)CN1C[C@H](CC1)F)CCCN(C2)Cc1oc(c(c1)C)C
• Canonical SMILES: F[C@H]1CCN(C1)Cc1cc2n(n1)CCCN(C2)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C19H27FN4O/c1-14-8-19(25-15(14)2)13-22-5-3-6-24-18(12-22)9-17(21-24)11-23-7-4-16(20)10-23/h8-9,16H,3-7,10-13H2,1-2H3/t16-/m0/s1
• InChIKey: LCMCZWMJALQWSJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-({5-[(4,5-dimethylfuran-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-fluoropyrrolidine
• IUPAC传统名: (3S)-1-({5-[(4,5-dimethylfuran-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-fluoropyrrolidine
• 别名: 5-[(4,5-dimethyl-2-furyl)methyl]-2-{[(3S)-3-fluoro-1-pyrrolidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34878534
• LogD (pH = 7.4): 1.5482304
• Log P: 1.8207014
• 摩尔折射率: 108.6597 cm^3
• 极化性: 36.74147 Å^3
• 极化表面积: 37.44 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: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.53
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 4