N-({8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxane-4-carboxamide

• ChemBase编号: 354618
• 分子式: C24H35ClN2O5
• 平均质量: 466.9981
• 单一同位素质量: 466.22344991
• SMILES: c1(c(c(CN2CCC3(OC(CNC(=O)C4CCOCC4)CC3)CC2)ccc1OC)Cl)OC
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCC2(CC1)CCC(O2)CNC(=O)C1CCOCC1
• InChI: InChI=1S/C24H35ClN2O5/c1-29-20-4-3-18(21(25)22(20)30-2)16-27-11-9-24(10-12-27)8-5-19(32-24)15-26-23(28)17-6-13-31-14-7-17/h3-4,17,19H,5-16H2,1-2H3,(H,26,28)
• InChIKey: GJUTVQPMYFOREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxane-4-carboxamide
• IUPAC传统名: N-({8-[(2-chloro-3,4-dimethoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)oxane-4-carboxamide
• 别名: N-{[8-(2-chloro-3,4-dimethoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5258875
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.68539524
• LogD (pH = 7.4): 1.0880195
• Log P: 1.9967327
• 摩尔折射率: 124.0525 cm^3
• 极化性: 48.693733 Å^3
• 极化表面积: 69.26 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.65
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 5