(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 785914
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)noc(c1)C(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)c1noc(c1)C(C)C
• InChI: InChI=1S/C23H29N3O2/c1-15(2)22-11-21(24-28-22)23(27)26-13-16-7-8-19(26)14-25(12-16)20-9-17-5-3-4-6-18(17)10-20/h3-6,11,15-16,19-20H,7-10,12-14H2,1-2H3/t16-,19+/m0/s1
• InChIKey: CIXAACWXWYAPHW-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(5-isopropyl-1,2-oxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(5-isopropylisoxazol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49248514
• LogD (pH = 7.4): 2.1306527
• Log P: 3.6386862
• 摩尔折射率: 110.364 cm^3
• 极化性: 41.79297 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: 2.61
• LOG S: -4.2
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3