2-[3-methyl-4-(morpholin-4-yl)benzoyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 695517
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)c2cc(c(N3CCOCC3)cc2)C)CC2(CC1)CNCCC2
• Canonical SMILES: O=C(c1ccc(c(c1)C)N1CCOCC1)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C20H29N3O2/c1-16-13-17(3-4-18(16)22-9-11-25-12-10-22)19(24)23-8-6-20(15-23)5-2-7-21-14-20/h3-4,13,21H,2,5-12,14-15H2,1H3
• InChIKey: LUHQUNPMJDQBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-4-(morpholin-4-yl)benzoyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[3-methyl-4-(morpholin-4-yl)benzoyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-(3-methyl-4-morpholin-4-ylbenzoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3854288
• LogD (pH = 7.4): -0.77062744
• Log P: 1.8389374
• 摩尔折射率: 100.961 cm^3
• 极化性: 38.19287 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.45
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2