N-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]pyridine-3-carboxamide

• ChemBase编号: 592487
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(c1cnccc1)NCCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1cccnc1)NCCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H25N3O3/c21-16(14-2-1-6-18-13-14)20-8-7-19-15-3-9-23-17(12-15)4-10-22-11-5-17/h1-2,6,13,15,19H,3-5,7-12H2,(H,20,21)
• InChIKey: NKLCYBGUNMEVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-(2-{1,9-dioxaspiro[5.5]undecan-4-ylamino}ethyl)pyridine-3-carboxamide
• 别名: N-[2-(1,9-dioxaspiro[5.5]undec-4-ylamino)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.830102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8913312
• LogD (pH = 7.4): -2.9544768
• Log P: -0.68837273
• 摩尔折射率: 87.4412 cm^3
• 极化性: 33.990273 Å^3
• 极化表面积: 72.48 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: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -1.96
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 5