2-[(3-methoxyphenyl)methyl]-8-(1-methyl-1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 865746
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(c1n(ccc1)C)N1CCC2(CN(C(=O)C2)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1cccn1C
• InChI: InChI=1S/C22H27N3O3/c1-23-10-4-7-19(23)21(27)24-11-8-22(9-12-24)14-20(26)25(16-22)15-17-5-3-6-18(13-17)28-2/h3-7,10,13H,8-9,11-12,14-16H2,1-2H3
• InChIKey: HUVDBOCFVNFHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(1-methyl-1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(1-methylpyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5015758
• LogD (pH = 7.4): 1.5015761
• Log P: 1.5015761
• 摩尔折射率: 108.0997 cm^3
• 极化性: 41.07338 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.49
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4