(1R,5R)-6-(cyclobutylmethyl)-3-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 478345
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H30N4O/c1-16-4-2-7-19(10-16)22-21(11-24-25-22)23(28)27-14-18-8-9-20(15-27)26(13-18)12-17-5-3-6-17/h2,4,7,10-11,17-18,20H,3,5-6,8-9,12-15H2,1H3,(H,24,25)/t18-,20-/m1/s1
• InChIKey: QWDSBQSDIACHPD-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-[3-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-{[3-(3-methylphenyl)-1H-pyrazol-4-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 10.818288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42476293
• LogD (pH = 7.4): 1.8248978
• Log P: 3.6143625
• 摩尔折射率: 112.8371 cm^3
• 极化性: 44.14847 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.68
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4