N-[(3,4-dimethoxyphenyl)methyl]-2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamide

• ChemBase编号: 506848
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C12(C(=O)N(CCC2)C)CN(CC(=O)NCc2cc(c(cc2)OC)OC)CC1
• Canonical SMILES: COc1cc(CNC(=O)CN2CCC3(C2)CCCN(C3=O)C)ccc1OC
• InChI: InChI=1S/C20H29N3O4/c1-22-9-4-7-20(19(22)25)8-10-23(14-20)13-18(24)21-12-15-5-6-16(26-2)17(11-15)27-3/h5-6,11H,4,7-10,12-14H2,1-3H3,(H,21,24)
• InChIKey: GIKLCBLVGAFUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}acetamide
• 别名: N-(3,4-dimethoxybenzyl)-2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.149831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.28265
• LogD (pH = 7.4): -0.5115961
• Log P: 0.44592586
• 摩尔折射率: 102.9435 cm^3
• 极化性: 39.96478 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6