8-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 673554
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1cnn(c1C1CC1)C)C
• InChI: InChI=1S/C20H32N4O2/c1-4-5-15(2)24-14-20(26-19(24)25)8-10-23(11-9-20)13-17-12-21-22(3)18(17)16-6-7-16/h12,15-16H,4-11,13-14H2,1-3H3
• InChIKey: OCINGDJKFDUZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.27455103
• LogD (pH = 7.4): 1.4992598
• Log P: 2.3315427
• 摩尔折射率: 113.4061 cm^3
• 极化性: 39.524982 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.33
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6