8-methyl-2-[2-(morpholin-4-yl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 599511
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N2CC3(CC2)CCN(CC3)C)c(N2CCOCC2)nccc1
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)c1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H28N4O2/c1-21-8-4-19(5-9-21)6-10-23(15-19)18(24)16-3-2-7-20-17(16)22-11-13-25-14-12-22/h2-3,7H,4-6,8-15H2,1H3
• InChIKey: CBQUCRDCQQNPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-[2-(morpholin-4-yl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-methyl-2-[2-(morpholin-4-yl)pyridine-3-carbonyl]-2,8-diazaspiro[4.5]decane
• 别名: 8-methyl-2-[(2-morpholin-4-ylpyridin-3-yl)carbonyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4806252
• LogD (pH = 7.4): -0.8480113
• Log P: 0.9294416
• 摩尔折射率: 99.5251 cm^3
• 极化性: 37.382534 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.16
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 2