(3S)-N-tert-butyl-2-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 719004
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)N1CCOCC1
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCOCC1)NC(C)(C)C
• InChI: InChI=1S/C18H27N3O4S/c1-18(2,3)19-17(22)16-12-14-6-4-5-7-15(14)13-21(16)26(23,24)20-8-10-25-11-9-20/h4-7,16H,8-13H2,1-3H3,(H,19,22)/t16-/m0/s1
• InChIKey: FMYVAHUEQICEDD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-(4-morpholinylsulfonyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.964215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6098942
• LogD (pH = 7.4): 0.6098942
• Log P: 0.6098942
• 摩尔折射率: 99.7795 cm^3
• 极化性: 39.735004 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.82
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2