3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]isoquinoline

• ChemBase编号: 829721
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: N1(C(=O)c2ncc3c(c2)cccc3)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)c1ncc2c(c1)cccc2
• InChI: InChI=1S/C23H24N4O/c28-23(22-11-19-3-1-2-4-20(19)12-25-22)27-15-18-5-6-21(27)16-26(14-18)13-17-7-9-24-10-8-17/h1-4,7-12,18,21H,5-6,13-16H2/t18-,21+/m0/s1
• InChIKey: JRRGIOBADRGXSP-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]isoquinoline
• IUPAC传统名: 3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]isoquinoline
• 别名: 3-{[(1S*,5R*)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1505885
• LogD (pH = 7.4): 1.8632196
• Log P: 2.3528993
• 摩尔折射率: 109.1783 cm^3
• 极化性: 43.301506 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -1.88
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3