2-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-methylpyridine-3-carboxamide

• ChemBase编号: 533550
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(c(C(=O)NC)cccn1)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C20H31N5O2/c1-21-19(27)16-5-4-10-22-18(16)24-11-8-20(9-12-24)7-6-17(26)25(15-20)14-13-23(2)3/h4-5,10H,6-9,11-15H2,1-3H3,(H,21,27)
• InChIKey: LUTOTUUWTSIZLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-methylpyridine-3-carboxamide
• 别名: 2-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.1118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5659297
• LogD (pH = 7.4): -0.6660075
• Log P: 0.435579
• 摩尔折射率: 107.7995 cm^3
• 极化性: 40.472343 Å^3
• 极化表面积: 68.78 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: 1
• Log P: 0.37
• LOG S: -2.24
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5