(1S,5R)-6-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 445933
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H28N4O/c1-15-9-16(2)25(22-15)13-17-5-4-6-19(10-17)21(26)24-12-18-7-8-20(24)14-23(3)11-18/h4-6,9-10,18,20H,7-8,11-14H2,1-3H3/t18-,20+/m0/s1
• InChIKey: OPJSZDLGISPVLD-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5851417
• LogD (pH = 7.4): 1.1865585
• Log P: 2.1717086
• 摩尔折射率: 116.0585 cm^3
• 极化性: 39.645557 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.63
• LOG S: -3.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3