2-methyl-9-(1-methyl-1H-pyrrole-2-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 472390
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)c1n(ccc1)C)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)C(=O)c1cccn1C
• InChI: InChI=1S/C22H27N3O2/c1-23-12-6-9-19(23)21(27)25-13-10-22(11-14-25)15-18(20(26)24(2)16-22)17-7-4-3-5-8-17/h3-9,12,18H,10-11,13-16H2,1-2H3
• InChIKey: DSIGIOVIHJRXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-(1-methyl-1H-pyrrole-2-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-(1-methylpyrrole-2-carbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 极化性: 40.391426 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.056133
• LogD (pH = 7.4): 2.056133
• Log P: 2.056133
• 摩尔折射率: 106.2944 cm^3

Provided by Chembridge

• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.62