(3S)-N-tert-butyl-2-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 857377
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)N2CCN(CC2)C)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: CN1CCN(CC1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H30N4O2/c1-20(2,3)21-18(25)17-13-15-7-5-6-8-16(15)14-24(17)19(26)23-11-9-22(4)10-12-23/h5-8,17H,9-14H2,1-4H3,(H,21,25)/t17-/m0/s1
• InChIKey: CHDGBDCAEAKJGK-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-(4-methylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-(4-methylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-[(4-methyl-1-piperazinyl)carbonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.451742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10852179
• LogD (pH = 7.4): 1.1842049
• Log P: 1.3029844
• 摩尔折射率: 103.0561 cm^3
• 极化性: 39.726463 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2