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

• ChemBase编号: 549050
• 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)cc(n[nH]1)C(C)C
• Canonical SMILES: CC(c1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)C
• InChI: InChI=1S/C23H32N4O/c1-17(2)21-13-22(25-24-21)23(28)27-15-19-10-11-20(27)16-26(14-19)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,13,17,19-20H,6,9-12,14-16H2,1-2H3,(H,24,25)/t19-,20+/m0/s1
• InChIKey: LZGYOMFDNYAMDZ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-phenylpropyl)-6-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.797525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.53408456
• LogD (pH = 7.4): 2.11594
• Log P: 3.3591106
• 摩尔折射率: 114.1277 cm^3
• 极化性: 43.426872 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.89
• LOG S: -4.44
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6