(1R,3S)-7-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 612698
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)c1cc(CCC(O)(C)C)ccc1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cccc(c1)CCC(O)(C)C)O
• InChI: InChI=1S/C21H31NO4/c1-20(2,25)8-7-15-5-4-6-16(13-15)19(24)22-11-9-21(10-12-22)17(23)14-18(21)26-3/h4-6,13,17-18,23,25H,7-12,14H2,1-3H3/t17-,18+/m1/s1
• InChIKey: QHDVOBQZQCNFCR-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.603341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4612553
• LogD (pH = 7.4): 1.4612554
• Log P: 1.4612556
• 摩尔折射率: 101.8618 cm^3
• 极化性: 39.344177 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.32
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5