(1S,5R)-6-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 316362
• 分子式: C24H29N5
• 平均质量: 387.52056
• 单一同位素质量: 387.24229595
• SMILES: N1(Cc2c(n3nccc3)ccc(c2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)n1cccn1
• InChI: InChI=1S/C24H29N5/c1-19-5-8-24(29-11-3-10-26-29)22(12-19)17-28-16-21-6-7-23(28)18-27(15-21)14-20-4-2-9-25-13-20/h2-5,8-13,21,23H,6-7,14-18H2,1H3/t21-,23+/m0/s1
• InChIKey: UMXAKLCJOHRZGR-JTHBVZDNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-3-(pyridin-3-ylmethyl)-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): 0.43882865
• LogD (pH = 7.4): 2.4575021
• Log P: 3.4378889
• 摩尔折射率: 118.3308 cm^3
• 极化性: 46.079662 Å^3
• 极化表面积: 37.19 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: 2.43
• LOG S: -1.79
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5