N-[(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]methanesulfonamide

• ChemBase编号: 322925
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)CC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: CS(=O)(=O)NCc1nn2c(c1)CN(CCC2)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C19H30N4O2S/c1-19(2)15-6-5-14(18(19)9-15)12-22-7-4-8-23-17(13-22)10-16(21-23)11-20-26(3,24)25/h5,10,15,18,20H,4,6-9,11-13H2,1-3H3/t15-,18-/m0/s1
• InChIKey: BYFXOUKOICHDJY-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(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]methanesulfonamide
• IUPAC传统名: N-[(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]methanesulfonamide
• 别名: N-[(5-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.194447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3701208
• LogD (pH = 7.4): 0.3017814
• Log P: 0.71153164
• 摩尔折射率: 115.5097 cm^3
• 极化性: 40.930508 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 2.12
• LOG S: -2.76
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4