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

• ChemBase编号: 667804
• 分子式: C21H36N6O2
• 平均质量: 404.54954
• 单一同位素质量: 404.28997442
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1n(ccn1)C)CC2)CCN1CCN(CC1)C(C)C
• Canonical SMILES: O=C1OC2(CN1CCN1CCN(CC1)C(C)C)CCN(CC2)Cc1nccn1C
• InChI: InChI=1S/C21H36N6O2/c1-18(2)26-13-10-24(11-14-26)12-15-27-17-21(29-20(27)28)4-7-25(8-5-21)16-19-22-6-9-23(19)3/h6,9,18H,4-5,7-8,10-17H2,1-3H3
• InChIKey: OPMCHJQEAFQXKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.0322556
• LogD (pH = 7.4): -1.1375736
• Log P: 0.35739753
• 摩尔折射率: 114.2823 cm^3
• 极化性: 44.50759 Å^3
• 极化表面积: 57.08 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: 0
• Log P: 0.72
• LOG S: -1.76
• 极化表面积: 57.08 Å^2
• 可自由旋转的化学键: 6