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

• ChemBase编号: 707130
• 分子式: C22H38N4O3
• 平均质量: 406.56212
• 单一同位素质量: 406.2943911
• SMILES: C1(C(C1)(C)C)C(=O)N1CCC2(OC(=O)N(C2)CCCN2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)C1CC1(C)C
• InChI: InChI=1S/C22H38N4O3/c1-4-23-12-14-24(15-13-23)8-5-9-26-17-22(29-20(26)28)6-10-25(11-7-22)19(27)18-16-21(18,2)3/h18H,4-17H2,1-3H3
• InChIKey: YDLHUNCBFYCZDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2754297
• LogD (pH = 7.4): -0.54726195
• Log P: 0.6916934
• 摩尔折射率: 113.6319 cm^3
• 极化性: 44.506126 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.53
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6