N-cyclopropyl-2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-4-carboxamide

• ChemBase编号: 784109
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12(C(=O)N(CCC2)CCO)CN(c2cc(C(=O)NC3CC3)ccn2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C19H26N4O3/c24-11-10-22-8-1-5-19(18(22)26)6-9-23(13-19)16-12-14(4-7-20-16)17(25)21-15-2-3-15/h4,7,12,15,24H,1-3,5-6,8-11,13H2,(H,21,25)
• InChIKey: CYPWSEFPQHXIIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.382905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20043
• LogD (pH = 7.4): 0.25895914
• Log P: 0.2597627
• 摩尔折射率: 98.7347 cm^3
• 极化性: 37.028988 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -2.36
• LOG S: -1.11
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5