(1S,5R)-6-(cyclobutylmethyl)-3-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 521194
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C22H32N4O2/c27-21-17-9-10-18(26(21)12-15-5-4-6-15)14-25(13-17)22(28)19-11-23-24-20(19)16-7-2-1-3-8-16/h11,15-18H,1-10,12-14H2,(H,23,24)/t17-,18+/m0/s1
• InChIKey: TUOIDUOXRWHPOM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 11.189577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.802999
• LogD (pH = 7.4): 2.8030388
• Log P: 2.8031104
• 摩尔折射率: 108.4986 cm^3
• 极化性: 41.35105 Å^3
• 极化表面积: 69.3 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: 2.65
• LOG S: -4.27
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4