(3S)-1-[(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-fluoropyrrolidine

• ChemBase编号: 639699
• 分子式: C22H33FN4
• 平均质量: 372.5226232
• 单一同位素质量: 372.2689253
• SMILES: c12n(nc(c1)CN1C[C@H](CC1)F)CCCN(C2)CC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: F[C@H]1CCN(C1)Cc1nn2c(c1)CN(CCC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C22H33FN4/c1-22(2)17-5-4-16(21(22)10-17)12-25-7-3-8-27-20(15-25)11-19(24-27)14-26-9-6-18(23)13-26/h4,11,17-18,21H,3,5-10,12-15H2,1-2H3/t17-,18-,21-/m0/s1
• InChIKey: BWDOIYXCJYBONW-WFXMLNOXSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-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-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-fluoropyrrolidine
• 别名: 5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]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): -0.25395188
• LogD (pH = 7.4): 1.9396882
• Log P: 2.362466
• 摩尔折射率: 119.701 cm^3
• 极化性: 41.614006 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.33
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4