2-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1,2-oxazol-5-yl}methyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 464252
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)noc(c1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1noc(c1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c24-20(23-11-14-5-6-17(23)9-14)19-10-18(25-21-19)13-22-8-7-15-3-1-2-4-16(15)12-22/h1-4,10,14,17H,5-9,11-13H2/t14-,17-/m0/s1
• InChIKey: UAMBCFKRTZPOTR-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1,2-oxazol-5-yl}methyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1,2-oxazol-5-yl}methyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-({3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-5-isoxazolyl}methyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1678153
• LogD (pH = 7.4): 2.359336
• Log P: 2.4489667
• 摩尔折射率: 96.8944 cm^3
• 极化性: 36.42145 Å^3
• 极化表面积: 49.58 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: 1.94
• LOG S: -3.32
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3