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

• ChemBase编号: 341486
• 分子式: C17H22Cl2N2O3
• 平均质量: 373.27418
• 单一同位素质量: 372.10074793
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)NCc1c(cc(cc1)Cl)Cl)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)NCc1ccc(cc1Cl)Cl)O
• InChI: InChI=1S/C17H22Cl2N2O3/c1-24-15-9-14(22)17(15)4-6-21(7-5-17)16(23)20-10-11-2-3-12(18)8-13(11)19/h2-3,8,14-15,22H,4-7,9-10H2,1H3,(H,20,23)/t14-,15+/m1/s1
• InChIKey: AAYINBNZGLABMB-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.660018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7667422
• LogD (pH = 7.4): 1.7667421
• Log P: 1.7667422
• 摩尔折射率: 93.758 cm^3
• 极化性: 36.60983 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.83
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3