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

• ChemBase编号: 511491
• 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)c(nn(c1C)C)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C22H30N4O2/c1-15-21(16(2)24(3)23-15)22(27)26-13-18-5-8-19(26)14-25(12-18)11-17-6-9-20(28-4)10-7-17/h6-7,9-10,18-19H,5,8,11-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: NKKCQLOGNQJEHT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(trimethyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(trimethylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]-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): -0.575428
• LogD (pH = 7.4): 1.1981394
• Log P: 2.0140374
• 摩尔折射率: 122.5217 cm^3
• 极化性: 42.170795 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.55
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4