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

• ChemBase编号: 761525
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)c1n(ccc1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2cccn2C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-3-25-17-23(16-19(21(25)27)18-8-5-4-6-9-18)11-14-26(15-12-23)22(28)20-10-7-13-24(20)2/h4-10,13,19H,3,11-12,14-17H2,1-2H3
• InChIKey: WHFQAVJPFYLTPQ-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.412941
• LogD (pH = 7.4): 2.412941
• Log P: 2.412941
• 摩尔折射率: 111.043 cm^3
• 极化性: 42.233055 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.17
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3