8-(1H-imidazol-2-ylmethyl)-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 596494
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ncc[nH]1)CC2)CCN1CCN(CC1)C(C)C
• Canonical SMILES: O=C1OC2(CN1CCN1CCN(CC1)C(C)C)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C20H34N6O2/c1-17(2)25-12-9-23(10-13-25)11-14-26-16-20(28-19(26)27)3-7-24(8-4-20)15-18-21-5-6-22-18/h5-6,17H,3-4,7-16H2,1-2H3,(H,21,22)
• InChIKey: RAATXVZDNOVLFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-imidazol-2-ylmethyl)-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1H-imidazol-2-ylmethyl)-3-[2-(4-isopropylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(1H-imidazol-2-ylmethyl)-3-[2-(4-isopropylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.618548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1053963
• LogD (pH = 7.4): -1.3340133
• Log P: 0.13372147
• 摩尔折射率: 109.3856 cm^3
• 极化性: 42.74849 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.45
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6