3-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 408839
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1CCC2([C@@H](C[C@@H]2OCCN)O)CC1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1c(C)oc2c1C(=O)CCC2)O
• InChI: InChI=1S/C20H28N2O5/c1-12-17(18-13(23)3-2-4-14(18)27-12)19(25)22-8-5-20(6-9-22)15(24)11-16(20)26-10-7-21/h15-16,24H,2-11,21H2,1H3/t15-,16+/m1/s1
• InChIKey: MQZGXCRFSNZNLY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[(1S*,3R*)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 14.542247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5700405
• LogD (pH = 7.4): -2.5940313
• Log P: -0.58698076
• 摩尔折射率: 100.546 cm^3
• 极化性: 38.355255 Å^3
• 极化表面积: 106.0 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: 2
• Log P: -0.26
• LOG S: -3.03
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 4