1-tert-butyl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 408069
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)cn(cc1)C(C)(C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccn(c1)C(C)(C)C)C
• InChI: InChI=1S/C21H29N3O/c1-21(2,3)24-11-10-18(14-24)20(25)23(5)15-19-12-16-8-6-7-9-17(16)13-22(19)4/h6-11,14,19H,12-13,15H2,1-5H3
• InChIKey: LJECOKBDNAKNIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrrole-3-carboxamide
• 别名: 1-tert-butyl-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2379415
• LogD (pH = 7.4): 2.9579058
• Log P: 3.4715314
• 摩尔折射率: 104.0024 cm^3
• 极化性: 39.607677 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.85
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4