4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 749169
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OC)O)CC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1c[nH]c(=O)c2c1cccc2)O
• InChI: InChI=1S/C19H22N2O4/c1-25-16-10-15(22)19(16)6-8-21(9-7-19)18(24)14-11-20-17(23)13-5-3-2-4-12(13)14/h2-5,11,15-16,22H,6-10H2,1H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: SXLIVPWYKVBLOM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonane-7-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[(1R*,3S*)-1-hydroxy-3-methoxy-7-azaspiro[3.5]non-7-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.582354
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.017289104
• LogD (pH = 7.4): -0.01731338
• Log P: -0.017288078
• 摩尔折射率: 92.7537 cm^3
• 极化性: 35.44709 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.02
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 2