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

• ChemBase编号: 475622
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CN(CC3)C)CC2)c([nH]cc1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2cc[nH]c2C)CCC1=O
• InChI: InChI=1S/C20H30N4O2/c1-15-17(4-9-21-15)19(26)23-11-7-20(8-12-23)6-3-18(25)24(14-20)16-5-10-22(2)13-16/h4,9,16,21H,3,5-8,10-14H2,1-2H3
• InChIKey: JOMDEIRZIJNCNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.022334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2338603
• LogD (pH = 7.4): -0.45972627
• Log P: 0.4020734
• 摩尔折射率: 102.5861 cm^3
• 极化性: 38.974705 Å^3
• 极化表面积: 59.65 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: 1
• Log P: -0.17
• LOG S: -2.98
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 2