2-methyl-N-({8-[(3,4,5-trimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)propanamide

• ChemBase编号: 407157
• 分子式: C23H36N2O5
• 平均质量: 420.54234
• 单一同位素质量: 420.26242226
• SMILES: c1(c(cc(cc1OC)CN1CCC2(OC(CNC(=O)C(C)C)CC2)CC1)OC)OC
• Canonical SMILES: COc1cc(CN2CCC3(CC2)CCC(O3)CNC(=O)C(C)C)cc(c1OC)OC
• InChI: InChI=1S/C23H36N2O5/c1-16(2)22(26)24-14-18-6-7-23(30-18)8-10-25(11-9-23)15-17-12-19(27-3)21(29-5)20(13-17)28-4/h12-13,16,18H,6-11,14-15H2,1-5H3,(H,24,26)
• InChIKey: UANNWUGRBFAPRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({8-[(3,4,5-trimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)propanamide
• IUPAC传统名: 2-methyl-N-({8-[(3,4,5-trimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)propanamide
• 别名: 2-methyl-N-{[8-(3,4,5-trimethoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.72122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6621938
• LogD (pH = 7.4): 1.1094424
• Log P: 2.057533
• 摩尔折射率: 116.1616 cm^3
• 极化性: 45.64334 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.04
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 4