6-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 645634
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CCC3(CC2)OCCO3)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCC2(CC1)OCCO2)Cc1nccn1C
• InChI: InChI=1S/C20H27N5O3/c1-3-24(15-18-21-8-11-23(18)2)19(26)16-4-5-17(22-14-16)25-9-6-20(7-10-25)27-12-13-28-20/h4-5,8,11,14H,3,6-7,9-10,12-13,15H2,1-2H3
• InChIKey: RBOLLEPXXCOUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-N-ethyl-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0446576
• LogD (pH = 7.4): 1.6606419
• Log P: 1.6795112
• 摩尔折射率: 105.9525 cm^3
• 极化性: 39.95247 Å^3
• 极化表面积: 72.72 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: 6
• 质子供体: 0
• Log P: 0.52
• LOG S: -4.28
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4