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

• ChemBase编号: 832533
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)noc(c1)C(C)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C22H29N3O3/c1-15(2)21-10-20(23-28-21)22(26)25-13-17-4-7-18(25)14-24(12-17)11-16-5-8-19(27-3)9-6-16/h5-6,8-10,15,17-18H,4,7,11-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: WQVDNTGPSQCBLS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-1,2-oxazole-3-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-isopropylisoxazol-3-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): 0.6639356
• LogD (pH = 7.4): 2.4232051
• Log P: 3.092698
• 摩尔折射率: 109.0924 cm^3
• 极化性: 41.51518 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: 1.74
• LOG S: -3.48
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5