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

• ChemBase编号: 725480
• 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)CC1CC1)CC2)CCCN1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)CC1CC1)C
• InChI: InChI=1S/C22H38N4O3/c1-18(2)24-14-12-23(13-15-24)8-3-9-26-17-22(29-21(26)28)6-10-25(11-7-22)20(27)16-19-4-5-19/h18-19H,3-17H2,1-2H3
• InChIKey: BESNRHWXJLHBKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-cyclopropylacetyl)-3-{3-[4-(propan-2-yl)piperazin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2-cyclopropylacetyl)-3-[3-(4-isopropylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(cyclopropylacetyl)-3-[3-(4-isopropylpiperazin-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): -2.4134755
• LogD (pH = 7.4): -0.75791264
• Log P: 0.7098037
• 摩尔折射率: 113.6021 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.4
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7