1-{[(2R,5S)-5-[(1-methyl-1H-indol-5-yl)methyl]oxolan-2-yl]methyl}piperidine-4-carboxylic acid

• ChemBase编号: 375359
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: n1(c2c(cc1)cc(C[C@H]1O[C@@H](CN3CCC(C(=O)O)CC3)CC1)cc2)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C[C@H]1CC[C@H](O1)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C21H28N2O3/c1-22-9-6-17-12-15(2-5-20(17)22)13-18-3-4-19(26-18)14-23-10-7-16(8-11-23)21(24)25/h2,5-6,9,12,16,18-19H,3-4,7-8,10-11,13-14H2,1H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: HCKWUJRCGCUWKA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2R,5S)-5-[(1-methyl-1H-indol-5-yl)methyl]oxolan-2-yl]methyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[(2R,5S)-5-[(1-methylindol-5-yl)methyl]oxolan-2-yl]methyl}piperidine-4-carboxylic acid
• 别名: 1-({(2R*,5S*)-5-[(1-methyl-1H-indol-5-yl)methyl]tetrahydrofuran-2-yl}methyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.948126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33827513
• LogD (pH = 7.4): 0.34293485
• Log P: 0.34588918
• 摩尔折射率: 101.6457 cm^3
• 极化性: 40.583035 Å^3
• 极化表面积: 54.7 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: 1
• Log P: 2.67
• LOG S: -6.15
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 5