3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[(2R)-oxolane-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 445006
• 分子式: C21H36N4O4
• 平均质量: 408.53494
• 单一同位素质量: 408.27365565
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H]1OCCC1)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)[C@H]1CCCO1
• InChI: InChI=1S/C21H36N4O4/c1-2-22-12-14-23(15-13-22)8-4-9-25-17-21(29-20(25)27)6-10-24(11-7-21)19(26)18-5-3-16-28-18/h18H,2-17H2,1H3/t18-/m1/s1
• InChIKey: MPYUFSRMZRPELE-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[(2R)-oxolane-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[(2R)-oxolane-2-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-[(2R)-tetrahydrofuran-2-ylcarbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 19.95154
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1986592
• LogD (pH = 7.4): -1.4704921
• Log P: -0.23153682
• 摩尔折射率: 110.9487 cm^3
• 极化性: 43.381416 Å^3
• 极化表面积: 65.56 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: -0.12
• LOG S: -3.39
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6