3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 685903
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(CCC(=O)N1Cc3c(CC1)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C20H28N2O3/c23-17-13-18(24)20(17)7-11-21(12-8-20)9-6-19(25)22-10-5-15-3-1-2-4-16(15)14-22/h1-4,17-18,23-24H,5-14H2/t17-,18+
• InChIKey: QAUJVOLMFBYSEM-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
• 别名: (1R*,3S*)-7-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-3-oxopropyl]-7-azaspiro[3.5]nonane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.381741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9362683
• LogD (pH = 7.4): -1.2869253
• Log P: 0.19379562
• 摩尔折射率: 97.2618 cm^3
• 极化性: 37.89329 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.5
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3