8-[(2-methyl-1,3-oxazol-4-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: 439714
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc(oc1)C)CC2)CCN1CCN(CC1)C(C)C
• Canonical SMILES: O=C1OC2(CN1CCN1CCN(CC1)C(C)C)CCN(CC2)Cc1coc(n1)C
• InChI: InChI=1S/C21H35N5O3/c1-17(2)25-11-8-23(9-12-25)10-13-26-16-21(29-20(26)27)4-6-24(7-5-21)14-19-15-28-18(3)22-19/h15,17H,4-14,16H2,1-3H3
• InChIKey: LRAKIQURKCKKHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methyl-1,3-oxazol-4-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-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-isopropylpiperazin-1-yl)ethyl]-8-[(2-methyl-1,3-oxazol-4-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): -4.1508255
• LogD (pH = 7.4): -1.1655177
• Log P: 0.32545304
• 摩尔折射率: 111.7317 cm^3
• 极化性: 43.686954 Å^3
• 极化表面积: 65.29 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: 7
• 质子供体: 0
• Log P: 0.31
• LOG S: -2.72
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 6