(1S,5R)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 601958
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(c1c(onc1CC)C)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(CC)noc1C
• InChI: InChI=1S/C22H29N3O3/c1-4-20-21(15(2)28-23-20)22(26)25-13-17-5-8-18(25)14-24(12-17)11-16-6-9-19(27-3)10-7-16/h6-7,9-10,17-18H,4-5,8,11-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: QOFGOJABHGMMFA-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29343778
• LogD (pH = 7.4): 2.041217
• Log P: 2.6512585
• 摩尔折射率: 109.6872 cm^3
• 极化性: 41.433296 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.58
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5