8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 697050
• 分子式: C22H35N5O3
• 平均质量: 417.545
• 单一同位素质量: 417.27399001
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(OC(=O)N(C2)CCCN(CC(C)C)C)CC1
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C(=O)c1n[nH]c2c1CCC2)C)C
• InChI: InChI=1S/C22H35N5O3/c1-16(2)14-25(3)10-5-11-27-15-22(30-21(27)29)8-12-26(13-9-22)20(28)19-17-6-4-7-18(17)23-24-19/h16H,4-15H2,1-3H3,(H,23,24)
• InChIKey: VBAKOSGIOFMHGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[isobutyl(methyl)amino]propyl}-8-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.947327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7827618
• LogD (pH = 7.4): -0.9097915
• Log P: 1.6811945
• 摩尔折射率: 117.0531 cm^3
• 极化性: 44.24408 Å^3
• 极化表面积: 81.77 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: 1
• Log P: 1.48
• LOG S: -3.51
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 7