(1S,5R)-3-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 504486
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C20H32N4O2/c1-5-9-23-17-8-7-15(19(23)25)12-22(13-17)20(26)18-11-16(10-14(3)4)21-24(18)6-2/h11,14-15,17H,5-10,12-13H2,1-4H3/t15-,17+/m0/s1
• InChIKey: DXVLGCWJERQXES-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.176322
• LogD (pH = 7.4): 2.1764002
• Log P: 2.1764011
• 摩尔折射率: 113.6446 cm^3
• 极化性: 39.043354 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.99
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6