(1S,5R)-3-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 721125
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(nn1C)CC(C)C)C
• InChI: InChI=1S/C21H32N4O2/c1-14(2)8-9-25-18-7-6-16(20(25)26)12-24(13-18)21(27)19-11-17(10-15(3)4)22-23(19)5/h8,11,15-16,18H,6-7,9-10,12-13H2,1-5H3/t16-,18+/m0/s1
• InChIKey: XWVIHAKKFCXUMF-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-6-(3-methyl-2-buten-1-yl)-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): 2.3014243
• LogD (pH = 7.4): 2.301508
• Log P: 2.3015091
• 摩尔折射率: 118.7416 cm^3
• 极化性: 40.63789 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.38
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5