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

• ChemBase编号: 503235
• 分子式: C18H34N4O2
• 平均质量: 338.48816
• 单一同位素质量: 338.26817635
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C)CCCN1CCN(CC1)C(C)C
• Canonical SMILES: CN1CCC2(CC1)OC(=O)N(C2)CCCN1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H34N4O2/c1-16(2)21-13-11-20(12-14-21)7-4-8-22-15-18(24-17(22)23)5-9-19(3)10-6-18/h16H,4-15H2,1-3H3
• InChIKey: RHXBBQQJYJUUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{3-[4-(propan-2-yl)piperazin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-8-methyl-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): -5.502974
• LogD (pH = 7.4): -2.1002867
• Log P: 0.51451164
• 摩尔折射率: 97.3566 cm^3
• 极化性: 38.17612 Å^3
• 极化表面积: 39.26 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: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.63
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5