(1S,5R)-6-propyl-3-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 449096
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H26N4O2/c1-2-10-25-19-8-7-18(21(25)27)14-23(15-19)20(26)17-6-3-5-16(12-17)13-24-11-4-9-22-24/h3-6,9,11-12,18-19H,2,7-8,10,13-15H2,1H3/t18-,19+/m0/s1
• InChIKey: UKMLGHNOCVJRIX-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-[3-(pyrazol-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-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): 2.0604477
• LogD (pH = 7.4): 2.06057
• Log P: 2.0605714
• 摩尔折射率: 115.2631 cm^3
• 极化性: 39.492424 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: 0.77
• LOG S: -2.53
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5