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

• ChemBase编号: 709942
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)Nc2cc(OC)ccc2)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: COc1cccc(c1)NC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C22H27N3O3/c1-22(2,3)24-20(26)19-12-15-8-5-6-9-16(15)14-25(19)21(27)23-17-10-7-11-18(13-17)28-4/h5-11,13,19H,12,14H2,1-4H3,(H,23,27)(H,24,26)/t19-/m0/s1
• InChIKey: XNSLBRCEMFDYFO-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896111
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0920858
• LogD (pH = 7.4): 3.0920844
• Log P: 3.0920858
• 摩尔折射率: 110.1309 cm^3
• 极化性: 41.819862 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.99
• LOG S: -4.54
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4