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

• ChemBase编号: 850243
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3oc(cc3)CCC)C[C@H](C1)CC2
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H31N3O2/c1-4-5-19-8-9-20(25-19)13-24-11-17-6-7-18(24)12-23(10-17)14-21-15(2)22-26-16(21)3/h8-9,17-18H,4-7,10-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: XSKPWPXGQRMTOX-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-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(5-propyl-2-furyl)methyl]-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): -0.17147827
• LogD (pH = 7.4): 1.571489
• Log P: 2.9786973
• 摩尔折射率: 104.9336 cm^3
• 极化性: 39.90475 Å^3
• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.39
• 极化表面积: 45.65 Å^2
• 可自由旋转的化学键: 6