(1S,5R)-6-(cyclopropylmethyl)-3-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 692972
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)[C@@H]2CN(CC(=O)N3c4c(OCC3)cccc4)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)CC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C21H27N3O3/c25-20(23-9-10-27-19-4-2-1-3-18(19)23)14-22-12-16-7-8-17(13-22)24(21(16)26)11-15-5-6-15/h1-4,15-17H,5-14H2/t16-,17+/m0/s1
• InChIKey: HAQRNOVAWLYKAH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 17.486904
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0521754
• LogD (pH = 7.4): 1.1128895
• Log P: 1.1755716
• 摩尔折射率: 101.4468 cm^3
• 极化性: 39.65396 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: 2.89
• LOG S: -4.36
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4