[3-(5-ethyl-1H-pyrrole-2-carbonyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 614765
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(C(=O)c2[nH]c(cc2)CC)CC(C2(CC1)CCN(Cc1ncc[nH]1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ncc[nH]1)C(=O)c1ccc([nH]1)CC
• InChI: InChI=1S/C21H31N5O2/c1-2-17-3-4-18(24-17)20(28)26-12-7-21(16(13-26)15-27)5-10-25(11-6-21)14-19-22-8-9-23-19/h3-4,8-9,16,24,27H,2,5-7,10-15H2,1H3,(H,22,23)
• InChIKey: RYHHRMVZMHOVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(5-ethyl-1H-pyrrole-2-carbonyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [3-(5-ethyl-1H-pyrrole-2-carbonyl)-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: [3-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]-9-(1H-imidazol-2-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.593915
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.016573
• LogD (pH = 7.4): -0.24567647
• Log P: 0.32276374
• 摩尔折射率: 110.1263 cm^3
• 极化性: 41.837566 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.05
• LOG S: -2.42
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5