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

• ChemBase编号: 319263
• 分子式: C19H33N5O3
• 平均质量: 379.49702
• 单一同位素质量: 379.25833994
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(CC1)N)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)C1(N)CC1
• InChI: InChI=1S/C19H33N5O3/c1-2-21-9-11-22(12-10-21)13-14-24-15-18(27-17(24)26)5-7-23(8-6-18)16(25)19(20)3-4-19/h2-15,20H2,1H3
• InChIKey: KCNVYZYZCNXLEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.4149303
• LogD (pH = 7.4): -3.0020084
• Log P: -0.9655469
• 摩尔折射率: 102.9543 cm^3
• 极化性: 40.523037 Å^3
• 极化表面积: 82.35 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: 6
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.5
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 5