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

• ChemBase编号: 756368
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C20H25N3O3/c24-19(13-23-17-3-1-2-4-18(17)26-20(23)25)22-11-15-7-8-16(12-22)21(10-15)9-14-5-6-14/h1-4,14-16H,5-13H2/t15-,16-/m1/s1
• InChIKey: VJUHZEQKEYDPDM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1R,5R)-6-(cyclopropylmethyl)-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-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-1,3-benzoxazol-2-one
• 别名: 3-{2-[(1R*,5R*)-6-(cyclopropylmethyl)-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): -1.7786493
• LogD (pH = 7.4): -0.29145712
• Log P: 1.5118685
• 摩尔折射率: 96.8938 cm^3
• 极化性: 37.807194 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: 2.43
• LOG S: -3.87
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 4