N-[(4-methoxyphenyl)methyl]-3-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide

• ChemBase编号: 684730
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CC2(C1)CCN(CCC(=O)NCc1ccc(cc1)OC)CC2)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCN1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C20H29N3O3/c1-22-15-20(13-19(22)25)8-11-23(12-9-20)10-7-18(24)21-14-16-3-5-17(26-2)6-4-16/h3-6H,7-15H2,1-2H3,(H,21,24)
• InChIKey: SOBHCCQZFQBZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-3-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-3-{2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propanamide
• 别名: N-(4-methoxybenzyl)-3-(2-methyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.446189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.957409
• LogD (pH = 7.4): -1.4636159
• Log P: 0.32867548
• 摩尔折射率: 101.1279 cm^3
• 极化性: 39.272224 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6