N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 343957
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C23H25N3O/c1-25-15-19-5-3-2-4-17(19)13-22(25)23(27)26(20-7-8-20)14-16-6-9-21-18(12-16)10-11-24-21/h2-6,9-12,20,22,24H,7-8,13-15H2,1H3
• InChIKey: ZMWYKBBVGQGUND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-cyclopropyl-N-(1H-indol-5-ylmethyl)-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.408278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8535117
• LogD (pH = 7.4): 3.353853
• Log P: 3.57368
• 摩尔折射率: 108.2661 cm^3
• 极化性: 43.03151 Å^3
• 极化表面积: 39.34 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: 3.04
• LOG S: -4.42
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4