N-tert-butyl-2-[4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)morpholin-3-yl]acetamide

• ChemBase编号: 558480
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: S(=O)(=O)(N1C(CC(=O)NC(C)(C)C)COCC1)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(NC(C)(C)C)CC1COCCN1S(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H29N3O4S/c1-19(2,3)20-18(23)12-17-14-26-11-10-22(17)27(24,25)21-9-8-15-6-4-5-7-16(15)13-21/h4-7,17H,8-14H2,1-3H3,(H,20,23)
• InChIKey: RMFOZWXSWNRCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-[4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-tert-butyl-2-[4-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)morpholin-3-yl]acetamide
• 别名: N-(tert-butyl)-2-[4-(3,4-dihydro-2(1H)-isoquinolinylsulfonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.240924
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69471765
• LogD (pH = 7.4): 0.6947177
• Log P: 0.6947177
• 摩尔折射率: 104.4038 cm^3
• 极化性: 41.496197 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.25
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3