(2S)-2-(methoxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 705882
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1c2c(ccc1)CCCC2
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C17H24N2O2/c1-21-12-14-8-5-11-19(14)17(20)18-16-10-4-7-13-6-2-3-9-15(13)16/h4,7,10,14H,2-3,5-6,8-9,11-12H2,1H3,(H,18,20)/t14-/m0/s1
• InChIKey: LQLGZOGGLNDYPE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(methoxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-(methoxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-1-carboxamide
• 别名: (2S)-2-(methoxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.479131
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.195606
• LogD (pH = 7.4): 3.1956058
• Log P: 3.195606
• 摩尔折射率: 85.128 cm^3
• 极化性: 31.994726 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.55
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3