(3S)-N-tert-butyl-2-{[(pyridin-2-ylmethyl)carbamoyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 613242
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)CC(=O)NCc1ncccc1
• Canonical SMILES: O=C(CN1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C)NCc1ccccn1
• InChI: InChI=1S/C22H28N4O2/c1-22(2,3)25-21(28)19-12-16-8-4-5-9-17(16)14-26(19)15-20(27)24-13-18-10-6-7-11-23-18/h4-11,19H,12-15H2,1-3H3,(H,24,27)(H,25,28)/t19-/m0/s1
• InChIKey: ZNHIMIDZQGSBNS-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-{[(pyridin-2-ylmethyl)carbamoyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-{[(pyridin-2-ylmethyl)carbamoyl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-{2-oxo-2-[(2-pyridinylmethyl)amino]ethyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.825161
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.21984
• LogD (pH = 7.4): 1.5909082
• Log P: 1.5981531
• 摩尔折射率: 109.0017 cm^3
• 极化性: 42.487743 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.13
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6