(1R,3S)-1-hydroxy-3-methoxy-N-[2-(propan-2-yl)phenyl]-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase编号: 644561
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)Nc1c(C(C)C)cccc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Nc1ccccc1C(C)C)O
• InChI: InChI=1S/C19H28N2O3/c1-13(2)14-6-4-5-7-15(14)20-18(23)21-10-8-19(9-11-21)16(22)12-17(19)24-3/h4-7,13,16-17,22H,8-12H2,1-3H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: YVRRVWQVVVMLJR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-1-hydroxy-3-methoxy-N-[2-(propan-2-yl)phenyl]-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC传统名: (1R,3S)-1-hydroxy-N-(2-isopropylphenyl)-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide
• 别名: (1R*,3S*)-1-hydroxy-N-(2-isopropylphenyl)-3-methoxy-7-azaspiro[3.5]nonane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.440388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0967574
• LogD (pH = 7.4): 2.096757
• Log P: 2.0967574
• 摩尔折射率: 95.285 cm^3
• 极化性: 36.37961 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: 2.02
• LOG S: -3.35
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3