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

• ChemBase编号: 614055
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1n(ccc1)C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2cccn2C)CCC1=O
• InChI: InChI=1S/C20H30N4O2/c1-21-11-6-16(14-21)24-15-20(7-5-18(24)25)8-12-23(13-9-20)19(26)17-4-3-10-22(17)2/h3-4,10,16H,5-9,11-15H2,1-2H3
• InChIKey: ASYKNXAMDPMEAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2897444
• LogD (pH = 7.4): -0.5156104
• Log P: 0.34618926
• 摩尔折射率: 102.2106 cm^3
• 极化性: 38.971447 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.66
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 2