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

• ChemBase编号: 579019
• 分子式: C21H38N4O2
• 平均质量: 378.55202
• 单一同位素质量: 378.29947648
• SMILES: C1(=O)N(CC2(O1)CCN(CC=C(C)C)CC2)CCN1CCN(CC1)C(C)C
• Canonical SMILES: CC(=CCN1CCC2(CC1)OC(=O)N(C2)CCN1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C21H38N4O2/c1-18(2)5-8-22-9-6-21(7-10-22)17-25(20(26)27-21)16-13-23-11-14-24(15-12-23)19(3)4/h5,19H,6-17H2,1-4H3
• InChIKey: AUADPUQFSCUXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-isopropylpiperazin-1-yl)ethyl]-8-(3-methylbut-2-en-1-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.1510625
• LogD (pH = 7.4): -0.71715134
• Log P: 1.815798
• 摩尔折射率: 111.6094 cm^3
• 极化性: 43.4607 Å^3
• 极化表面积: 39.26 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: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.27
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6