(1S,5R)-6-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 676741
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H32N4O2/c1-3-8-24-15(2)19(11-21-24)20(25)23-13-16-4-5-18(23)14-22(12-16)17-6-9-26-10-7-17/h11,16-18H,3-10,12-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: ZGQHIPHDBYWTAM-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methyl-1-propylpyrazole-4-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1536615
• LogD (pH = 7.4): -0.69773096
• Log P: 1.1563818
• 摩尔折射率: 114.6025 cm^3
• 极化性: 39.321125 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4