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

• ChemBase编号: 702187
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C16H24N4O2/c1-18-11-16(22-15(18)21)5-7-20(8-6-16)10-13-9-17-19(2)14(13)12-3-4-12/h9,12H,3-8,10-11H2,1-2H3
• InChIKey: FHNGKSRLJLERCA-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-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-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): -2.0150254
• LogD (pH = 7.4): -0.24121444
• Log P: 0.5910686
• 摩尔折射率: 95.1137 cm^3
• 极化性: 32.17461 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.26
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3