(3S)-N-tert-butyl-2-[6-(hydroxymethyl)pyridine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 724020
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2nc(CO)ccc2)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: OCc1cccc(n1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H25N3O3/c1-21(2,3)23-19(26)18-11-14-7-4-5-8-15(14)12-24(18)20(27)17-10-6-9-16(13-25)22-17/h4-10,18,25H,11-13H2,1-3H3,(H,23,26)/t18-/m0/s1
• InChIKey: GXJLLOKTTBECJE-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-[6-(hydroxymethyl)pyridine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-[6-(hydroxymethyl)pyridine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-{[6-(hydroxymethyl)-2-pyridinyl]carbonyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.070383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6785269
• LogD (pH = 7.4): 1.6785324
• Log P: 1.6785326
• 摩尔折射率: 102.9712 cm^3
• 极化性: 39.53001 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 0.03
• LOG S: -3.21
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4