(1R,3S)-N-[(2,4-dichlorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase编号: 658375
• 分子式: C16H20Cl2N2O3
• 平均质量: 359.2476
• 单一同位素质量: 358.08509787
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C(=O)NCc1c(cc(cc1)Cl)Cl)CC2
• Canonical SMILES: Clc1ccc(c(c1)Cl)CNC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C16H20Cl2N2O3/c17-11-2-1-10(12(18)7-11)9-19-15(23)20-5-3-16(4-6-20)13(21)8-14(16)22/h1-2,7,13-14,21-22H,3-6,8-9H2,(H,19,23)/t13-,14+
• InChIKey: IEYAYPLSCSMKCH-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N-[(2,4-dichlorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC传统名: (1R,3S)-N-[(2,4-dichlorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide
• 别名: (1R*,3S*)-N-(2,4-dichlorobenzyl)-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.55474
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1236157
• LogD (pH = 7.4): 1.1236155
• Log P: 1.1236157
• 摩尔折射率: 89.0068 cm^3
• 极化性: 34.71347 Å^3
• 极化表面积: 72.8 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: 3
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.31
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2