3-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]isoquinoline

• ChemBase编号: 504270
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)c2ncc3c(c2)cccc3)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ncc2c(c1)cccc2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H27N3O/c26-22(21-10-18-6-1-2-7-19(18)11-23-21)25-14-17-8-9-20(15-25)24(13-17)12-16-4-3-5-16/h1-2,6-7,10-11,16-17,20H,3-5,8-9,12-15H2/t17-,20-/m1/s1
• InChIKey: GWRCRYJJCZJCBW-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17831664
• LogD (pH = 7.4): 1.3638638
• Log P: 3.0712445
• 摩尔折射率: 103.2656 cm^3
• 极化性: 41.248875 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3