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

• ChemBase编号: 865552
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H27N3O/c26-22(21-6-2-5-18-11-23-10-9-20(18)21)25-14-17-7-8-19(15-25)24(13-17)12-16-3-1-4-16/h2,5-6,9-11,16-17,19H,1,3-4,7-8,12-15H2/t17-,19-/m1/s1
• InChIKey: ISZBCGQKBRIYIT-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]isoquinoline
• IUPAC传统名: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]isoquinoline
• 别名: 5-{[(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): -0.68445534
• LogD (pH = 7.4): 0.694439
• Log P: 2.6853943
• 摩尔折射率: 103.6376 cm^3
• 极化性: 41.2444 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: 2.34
• LOG S: -3.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3