9-(1,2-dimethyl-1H-pyrrole-3-carbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 468902
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3nc[nH]c3)CC2)c(n(cc1)C)C
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1ccn(c1C)C
• InChI: InChI=1S/C21H29N5O2/c1-16-18(5-9-24(16)2)20(28)25-11-7-21(8-12-25)6-3-19(27)26(14-21)10-4-17-13-22-15-23-17/h5,9,13,15H,3-4,6-8,10-12,14H2,1-2H3,(H,22,23)
• InChIKey: BLAXCPTUVIYVGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20563002
• LogD (pH = 7.4): 0.53138494
• Log P: 0.58339083
• 摩尔折射率: 108.6417 cm^3
• 极化性: 40.830498 Å^3
• 极化表面积: 74.23 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: 1
• Log P: -0.1
• LOG S: -3.22
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4