7-(2-hydroxyethyl)-2-(2-methoxypyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 409201
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2cc(ncc2)OC)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C17H23N3O4/c1-24-14-11-13(3-6-18-14)15(22)20-8-5-17(12-20)4-2-7-19(9-10-21)16(17)23/h3,6,11,21H,2,4-5,7-10,12H2,1H3
• InChIKey: ZIVAQTFPXOBGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(2-methoxypyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(2-methoxypyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-(2-methoxyisonicotinoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24786651
• LogD (pH = 7.4): -0.24784122
• Log P: -0.2478409
• 摩尔折射率: 88.4548 cm^3
• 极化性: 33.63978 Å^3
• 极化表面积: 82.97 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: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.82
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 4