N-(3-chloro-4-methoxyphenyl)-6-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 616168
• 分子式: C26H30ClN3O3
• 平均质量: 467.9877
• 单一同位素质量: 467.19756952
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(C(=O)C1N(Cc3c(C1)cccc3)C)CC2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C1CC21CCN(CC2)C(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C26H30ClN3O3/c1-29-16-18-6-4-3-5-17(18)13-22(29)25(32)30-11-9-26(10-12-30)15-20(26)24(31)28-19-7-8-23(33-2)21(27)14-19/h3-8,14,20,22H,9-13,15-16H2,1-2H3,(H,28,31)
• InChIKey: SHYMECZAQWUANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-6-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-6-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-6-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.224972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6019614
• LogD (pH = 7.4): 3.1252975
• Log P: 3.3620064
• 摩尔折射率: 130.5045 cm^3
• 极化性: 50.01242 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.67
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3