3-(3-methylbutyl)-8-[2-(3-oxopiperazin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 513901
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN1CC(=O)NCC1)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)CN1CCNC(=O)C1)C
• InChI: InChI=1S/C18H30N4O4/c1-14(2)3-7-22-13-18(26-17(22)25)4-8-21(9-5-18)16(24)12-20-10-6-19-15(23)11-20/h14H,3-13H2,1-2H3,(H,19,23)
• InChIKey: FCANFCOXZYOAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbutyl)-8-[2-(3-oxopiperazin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(3-methylbutyl)-8-[2-(3-oxopiperazin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-8-[(3-oxopiperazin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.025503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8599746
• LogD (pH = 7.4): -0.7339612
• Log P: -0.7320924
• 摩尔折射率: 96.2115 cm^3
• 极化性: 37.609367 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 0.5
• LOG S: -2.3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5