(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 643475
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(c(n(nc1)CCC)C)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: CCCn1ncc(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H34N4O/c1-4-11-27-18(2)21(12-24-27)16-26-15-20-5-8-22(26)17-25(14-20)13-19-6-9-23(28-3)10-7-19/h6-7,9-10,12,20,22H,4-5,8,11,13-17H2,1-3H3/t20-,22+/m0/s1
• InChIKey: BRJSMTGVMXSTPE-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-propylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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): 0.37650082
• LogD (pH = 7.4): 2.41718
• Log P: 3.405402
• 摩尔折射率: 126.8737 cm^3
• 极化性: 44.632698 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.51
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7