3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(morpholine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 639839
• 分子式: C20H35N5O4
• 平均质量: 409.523
• 单一同位素质量: 409.26890463
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1OCCNC1)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)C1CNCCO1
• InChI: InChI=1S/C20H35N5O4/c1-2-22-8-10-23(11-9-22)12-13-25-16-20(29-19(25)27)3-6-24(7-4-20)18(26)17-15-21-5-14-28-17/h17,21H,2-16H2,1H3
• InChIKey: VAICRMLQSILWLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.990719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.29547
• LogD (pH = 7.4): -2.846222
• Log P: -1.2332224
• 摩尔折射率: 109.2977 cm^3
• 极化性: 43.076054 Å^3
• 极化表面积: 77.59 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: 7
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.56
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 5