1-{3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}cyclopropane-1-carboxamide

• ChemBase编号: 843425
• 分子式: C20H33N5O4
• 平均质量: 407.50712
• 单一同位素质量: 407.25325456
• SMILES: C1(C(=O)N2CCC3(OC(=O)N(C3)CCN3CCN(CC3)CC)CC2)(CC1)C(=O)N
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H33N5O4/c1-2-22-9-11-23(12-10-22)13-14-25-15-19(29-18(25)28)5-7-24(8-6-19)17(27)20(3-4-20)16(21)26/h2-15H2,1H3,(H2,21,26)
• InChIKey: CNDRFJZAFVJCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-{3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl}cyclopropane-1-carboxamide
• 别名: 1-({3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl}carbonyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.636101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8834825
• LogD (pH = 7.4): -2.130627
• Log P: -1.0145682
• 摩尔折射率: 107.7832 cm^3
• 极化性: 42.086628 Å^3
• 极化表面积: 99.42 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: 1
• Log P: -1.48
• LOG S: -2.22
• 极化表面积: 99.42 Å^2
• 可自由旋转的化学键: 6