(1R,3S)-1-hydroxy-3-methoxy-N-(2-methoxy-5-methylphenyl)-7-azaspiro[3.5]nonane-7-carboxamide

• ChemBase编号: 838178
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)Nc1c(ccc(c1)C)OC)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Nc1cc(C)ccc1OC)O
• InChI: InChI=1S/C18H26N2O4/c1-12-4-5-14(23-2)13(10-12)19-17(22)20-8-6-18(7-9-20)15(21)11-16(18)24-3/h4-5,10,15-16,21H,6-9,11H2,1-3H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: LXWAQIWJSXAYSA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-1-hydroxy-3-methoxy-N-(2-methoxy-5-methylphenyl)-7-azaspiro[3.5]nonane-7-carboxamide
• IUPAC传统名: (1R,3S)-1-hydroxy-3-methoxy-N-(2-methoxy-5-methylphenyl)-7-azaspiro[3.5]nonane-7-carboxamide
• 别名: (1R*,3S*)-1-hydroxy-3-methoxy-N-(2-methoxy-5-methylphenyl)-7-azaspiro[3.5]nonane-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.88783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2074982
• LogD (pH = 7.4): 1.207485
• Log P: 1.2074984
• 摩尔折射率: 92.5986 cm^3
• 极化性: 35.237747 Å^3
• 极化表面积: 71.03 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: 1.04
• LOG S: -2.53
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 3