3-{2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 584225
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C21H27N3O3/c25-20(14-24-18-6-1-2-7-19(18)27-21(24)26)23-12-16-8-9-17(13-23)22(11-16)10-15-4-3-5-15/h1-2,6-7,15-17H,3-5,8-14H2/t16-,17-/m1/s1
• InChIKey: ZSKAOESYPMLJLY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,3-benzoxazol-2-one
• 别名: 3-{2-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 15.175209
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4029969
• LogD (pH = 7.4): -0.04775126
• Log P: 1.9564372
• 摩尔折射率: 101.4948 cm^3
• 极化性: 39.645138 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.46
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 4