N,N-dimethyl-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 593161
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: c12n(nc(c1)CN1C[C@@H]3N([C@H](CC1)CC3)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H32N6O/c1-21(2)19(26)24-8-4-9-25-18(14-24)11-15(20-25)12-23-10-7-16-5-6-17(13-23)22(16)3/h11,16-17H,4-10,12-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: GBDBJQZYADICIK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4555175
• LogD (pH = 7.4): -2.1458983
• Log P: -0.053080924
• 摩尔折射率: 114.8367 cm^3
• 极化性: 39.808376 Å^3
• 极化表面积: 47.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.01
• LOG S: -3.13
• 极化表面积: 47.85 Å^2
• 可自由旋转的化学键: 2