2-({3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,2-oxazol-5-yl}methyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 590398
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(C(=O)N2C[C@H]3N[C@@H](CC2)CC3)noc(c1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1noc(c1)CN1CCc2c(C1)cccc2)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C21H26N4O2/c26-21(25-10-8-17-5-6-18(13-25)22-17)20-11-19(27-23-20)14-24-9-7-15-3-1-2-4-16(15)12-24/h1-4,11,17-18,22H,5-10,12-14H2/t17-,18+/m1/s1
• InChIKey: SAPZYHUBKKMPMF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,2-oxazol-5-yl}methyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-({3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,2-oxazol-5-yl}methyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-({3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylcarbonyl]isoxazol-5-yl}methyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.820777
• LogD (pH = 7.4): -1.3233956
• Log P: 1.6967565
• 摩尔折射率: 104.8444 cm^3
• 极化性: 39.78931 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.04
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3