4-methyl-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pentanamide

• ChemBase编号: 363875
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(Cc2cnccc2)CCC2(OC(CNC(=O)CCC(C)C)CC2)CC1
• Canonical SMILES: CC(CCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1cccnc1)C
• InChI: InChI=1S/C21H33N3O2/c1-17(2)5-6-20(25)23-15-19-7-8-21(26-19)9-12-24(13-10-21)16-18-4-3-11-22-14-18/h3-4,11,14,17,19H,5-10,12-13,15-16H2,1-2H3,(H,23,25)
• InChIKey: YTBIMRHOCVJOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pentanamide
• IUPAC传统名: 4-methyl-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}pentanamide
• 别名: 4-methyl-N-{[8-(3-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}pentanamide

理论计算性质

JChem

• Acid pKa: 15.7945175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9829168
• LogD (pH = 7.4): 0.76136863
• Log P: 1.9460446
• 摩尔折射率: 103.7912 cm^3
• 极化性: 40.86066 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.97
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6