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

• ChemBase编号: 602812
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(CC(=O)O)C[C@H](C1)CC2
• Canonical SMILES: OC(=O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C15H23N3O3/c1-10-14(11(2)21-16-10)8-17-5-12-3-4-13(7-17)18(6-12)9-15(19)20/h12-13H,3-9H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: QOEKMFKZARXPLH-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid
• IUPAC传统名: [(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid
• 别名: {(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.4867903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.418473
• LogD (pH = 7.4): -2.2301013
• Log P: -2.2332528
• 摩尔折射率: 79.74 cm^3
• 极化性: 30.393095 Å^3
• 极化表面积: 69.81 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -3.99
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4