(3S)-N3-tert-butyl-N2-cyclopentyl-1,2,3,4-tetrahydroisoquinoline-2,3-dicarboxamide

• ChemBase编号: 470358
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)NC2CCCC2)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1C(=O)NC1CCCC1)NC(C)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-20(2,3)22-18(24)17-12-14-8-4-5-9-15(14)13-23(17)19(25)21-16-10-6-7-11-16/h4-5,8-9,16-17H,6-7,10-13H2,1-3H3,(H,21,25)(H,22,24)/t17-/m0/s1
• InChIKey: JLHRBAXVPKDQLG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N3-tert-butyl-N2-cyclopentyl-1,2,3,4-tetrahydroisoquinoline-2,3-dicarboxamide
• IUPAC传统名: (3S)-N3-tert-butyl-N2-cyclopentyl-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
• 别名: (3S)-N~3~-(tert-butyl)-N~2~-cyclopentyl-3,4-dihydro-2,3(1H)-isoquinolinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.0970745
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5868905
• LogD (pH = 7.4): 2.5868905
• Log P: 2.5868905
• 摩尔折射率: 98.5225 cm^3
• 极化性: 38.198906 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.23
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3