(3S)-N-tert-butyl-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 669311
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-21(2,3)23-20(26)17-9-14-7-5-6-8-15(14)12-24(17)13-16-10-18(25)19(27-4)11-22-16/h5-8,10-11,17H,9,12-13H2,1-4H3,(H,22,25)(H,23,26)/t17-/m0/s1
• InChIKey: PECIHKHIMRMLLX-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.410265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.123328
• LogD (pH = 7.4): 2.2394934
• Log P: 2.2421997
• 摩尔折射率: 104.6423 cm^3
• 极化性: 40.71797 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.19
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5