N-methyl-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide

• ChemBase编号: 749056
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(C(=O)NC)cccn1)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C21H30N4O3/c1-22-20(27)17-5-2-10-23-19(17)24-11-8-21(9-12-24)7-6-18(26)25(15-21)14-16-4-3-13-28-16/h2,5,10,16H,3-4,6-9,11-15H2,1H3,(H,22,27)
• InChIKey: SNCIIFLALPGDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carboxamide
• 别名: N-methyl-2-[3-oxo-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.111799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6886915
• LogD (pH = 7.4): 0.8333002
• Log P: 0.8355235
• 摩尔折射率: 108.0351 cm^3
• 极化性: 40.770184 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.52
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4