8-(1-methylcyclopropanecarbonyl)-3-{3-[4-(propan-2-yl)piperazin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 326584
• 分子式: C22H38N4O3
• 平均质量: 406.56212
• 单一同位素质量: 406.2943911
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(CC1)C)CC2)CCCN1CCN(CC1)C(C)C
• Canonical SMILES: O=C1OC2(CN1CCCN1CCN(CC1)C(C)C)CCN(CC2)C(=O)C1(C)CC1
• InChI: InChI=1S/C22H38N4O3/c1-18(2)24-15-13-23(14-16-24)9-4-10-26-17-22(29-20(26)28)7-11-25(12-8-22)19(27)21(3)5-6-21/h18H,4-17H2,1-3H3
• InChIKey: YMPWAELCSBRGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methylcyclopropanecarbonyl)-3-{3-[4-(propan-2-yl)piperazin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-8-(1-methylcyclopropanecarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-8-[(1-methylcyclopropyl)carbonyl]-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): -2.0460634
• LogD (pH = 7.4): -0.39049983
• Log P: 1.0772165
• 摩尔折射率: 113.528 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: 1.46
• LOG S: -3.41
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6