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

• ChemBase编号: 382538
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H32N4O/c1-3-27-18(2)22(14-24-27)23(28)26-16-20-11-12-21(26)17-25(15-20)13-7-10-19-8-5-4-6-9-19/h4-6,8-9,14,20-21H,3,7,10-13,15-17H2,1-2H3/t20-,21+/m0/s1
• InChIKey: MMTFKFIMJYPEFD-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-3-(3-phenylpropyl)-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): -0.07968929
• LogD (pH = 7.4): 1.5050747
• Log P: 3.1303763
• 摩尔折射率: 125.5716 cm^3
• 极化性: 43.345985 Å^3
• 极化表面积: 41.37 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: 3.01
• LOG S: -4.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6