N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 436620
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCN1c2c(CC1)cccc2)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H25N3O/c1-23-15-18-8-3-2-7-17(18)14-20(23)21(25)22-11-13-24-12-10-16-6-4-5-9-19(16)24/h2-9,20H,10-15H2,1H3,(H,22,25)
• InChIKey: GSBPNBOGLBZNKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.688805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.456137
• LogD (pH = 7.4): 2.8524907
• Log P: 3.0108573
• 摩尔折射率: 102.2863 cm^3
• 极化性: 38.8471 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.57
• LOG S: -3.84
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4