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

• ChemBase编号: 741090
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C(=O)(c1ccncc1)NCCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(c1ccncc1)NCCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H28N4O/c23-17(15-3-9-19-10-4-15)22-14-13-21-16-1-5-18(6-2-16)7-11-20-12-8-18/h3-4,9-10,16,20-21H,1-2,5-8,11-14H2,(H,22,23)
• InChIKey: QQDDPKYBUSMJHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.157218
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.7388787
• LogD (pH = 7.4): -4.527292
• Log P: 0.71187884
• 摩尔折射率: 91.8687 cm^3
• 极化性: 35.957264 Å^3
• 极化表面积: 66.05 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: 3
• Log P: 0.94
• LOG S: -2.31
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 5