methyl 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate

• ChemBase编号: 629404
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: C1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CC1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H23NO4/c1-26-20(25)21(9-10-21)19(24)22-11-8-17(18(23)13-22)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12,17-18,23H,8-11,13H2,1H3/t17-,18+/m0/s1
• InChIKey: NUHMNBHEQGGFIO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
• 别名: methyl 1-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]carbonyl}cyclopropanecarboxylate

理论计算性质

JChem

• Acid pKa: 14.462052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.354177
• LogD (pH = 7.4): 2.354177
• Log P: 2.354177
• 摩尔折射率: 97.1661 cm^3
• 极化性: 39.217083 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.05
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4