2-{6-[1-(morpholin-4-yl)cyclohexanecarbonyl]-6-azaspiro[2.5]octane-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 360869
• 分子式: C28H39N3O3
• 平均质量: 465.62756
• 单一同位素质量: 465.29914212
• SMILES: C1(C2(C1)CCN(C(=O)C1(N3CCOCC3)CCCCC1)CC2)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1(CCCCC1)N1CCOCC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H39N3O3/c32-25(30-13-8-22-6-2-3-7-23(22)21-30)24-20-27(24)11-14-29(15-12-27)26(33)28(9-4-1-5-10-28)31-16-18-34-19-17-31/h2-3,6-7,24H,1,4-5,8-21H2
• InChIKey: BVKNVJJVFPFFTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[1-(morpholin-4-yl)cyclohexanecarbonyl]-6-azaspiro[2.5]octane-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{6-[1-(morpholin-4-yl)cyclohexanecarbonyl]-6-azaspiro[2.5]octane-1-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(6-{[1-(4-morpholinyl)cyclohexyl]carbonyl}-6-azaspiro[2.5]oct-1-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1924561
• LogD (pH = 7.4): 2.5680914
• Log P: 2.7187016
• 摩尔折射率: 132.958 cm^3
• 极化性: 51.829857 Å^3
• 极化表面积: 53.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.06
• 极化表面积: 53.09 Å^2