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

• ChemBase编号: 549022
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(onc4C)C)C[C@@H](C2)CC3)cc(oc1C)C(C)C
• Canonical SMILES: CC(c1cc(c(o1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)C
• InChI: InChI=1S/C22H31N3O3/c1-13(2)21-8-19(15(4)27-21)22(26)25-10-17-6-7-18(25)11-24(9-17)12-20-14(3)23-28-16(20)5/h8,13,17-18H,6-7,9-12H2,1-5H3/t17-,18+/m0/s1
• InChIKey: QTSKZQQUTLNUCL-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(5-isopropyl-2-methylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-(5-isopropyl-2-methyl-3-furoyl)-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): 0.2631079
• LogD (pH = 7.4): 1.9927586
• Log P: 2.5352573
• 摩尔折射率: 110.4055 cm^3
• 极化性: 41.160645 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.58
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4