(3S)-N-tert-butyl-2-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 757655
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C22H28N4O/c1-15-18(10-19(12-23)25(15)5)14-26-13-17-9-7-6-8-16(17)11-20(26)21(27)24-22(2,3)4/h6-10,20H,11,13-14H2,1-5H3,(H,24,27)/t20-/m0/s1
• InChIKey: ASRBUWIENLCASK-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.584443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7361659
• LogD (pH = 7.4): 3.0071237
• Log P: 3.1188557
• 摩尔折射率: 109.2816 cm^3
• 极化性: 41.566235 Å^3
• 极化表面积: 61.06 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.15
• 极化表面积: 61.06 Å^2
• 可自由旋转的化学键: 4