2-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 672175
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2cc3c(nc2)CCC3)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cnc2c(c1)CCC2
• InChI: InChI=1S/C19H25N3O3/c23-10-9-21-7-2-5-19(18(21)25)6-8-22(13-19)17(24)15-11-14-3-1-4-16(14)20-12-15/h11-12,23H,1-10,13H2
• InChIKey: HMAVUODFVQJMEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylcarbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15466684
• LogD (pH = 7.4): 0.1964132
• Log P: 0.19697435
• 摩尔折射率: 94.1355 cm^3
• 极化性: 35.724987 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.87
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3