(1R,5R)-6-(cyclobutylmethyl)-3-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 685255
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)C(C)C
• InChI: InChI=1S/C21H34N4O/c1-4-25-20(10-19(22-25)15(2)3)21(26)24-13-17-8-9-18(14-24)23(12-17)11-16-6-5-7-16/h10,15-18H,4-9,11-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: FEXZRCZIHLNAAH-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-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): -0.28118587
• LogD (pH = 7.4): 1.2293997
• Log P: 2.9931514
• 摩尔折射率: 116.6667 cm^3
• 极化性: 40.460743 Å^3
• 极化表面积: 41.37 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: 2.23
• LOG S: -3.72
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5