4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 555300
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: Cc1c(CN2CC[C@@H]3N[C@H](C2)CC3)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-14-18(13-22-11-10-15-8-9-16(12-22)20-15)19(24)23(21(14)2)17-6-4-3-5-7-17/h3-7,15-16,20H,8-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: NOXHWWYFIXCPLR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylmethyl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.953641
• LogD (pH = 7.4): -2.0202727
• Log P: 1.0918607
• 摩尔折射率: 96.7776 cm^3
• 极化性: 37.227207 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.06
• 极化表面积: 42.2 Å^2
• 可自由旋转的化学键: 3