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

• ChemBase编号: 596696
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)n(nc(c1)C)CC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C22H30N4O2/c1-4-26-21(11-16(2)23-26)22(27)25-14-18-5-8-19(25)15-24(13-18)12-17-6-9-20(28-3)10-7-17/h6-7,9-11,18-19H,4-5,8,12-15H2,1-3H3/t18-,19+/m0/s1
• InChIKey: OLQIVBPXDPXSBV-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethyl-5-methylpyrazole-3-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49699396
• LogD (pH = 7.4): 1.2763561
• Log P: 2.0912852
• 摩尔折射率: 121.9981 cm^3
• 极化性: 42.250282 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.08
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5