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

• ChemBase编号: 539060
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC2(OC(=O)N(CC(c3ccccc3)C)C2)CC1
• Canonical SMILES: O=C1OC2(CN1CC(c1ccccc1)C)CCN(CC2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C24H32N4O2/c1-18(19-6-4-3-5-7-19)15-28-17-24(30-23(28)29)10-12-27(13-11-24)16-21-14-25-26(2)22(21)20-8-9-20/h3-7,14,18,20H,8-13,15-17H2,1-2H3
• InChIKey: LCZURGNBKGLBAW-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-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-phenylpropyl)-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): 0.36308196
• LogD (pH = 7.4): 2.1368928
• Log P: 2.9691758
• 摩尔折射率: 128.9529 cm^3
• 极化性: 45.429775 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: 3.53
• LOG S: -4.18
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6