8-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 535267
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C17H26N4O2/c1-19-12-17(23-16(19)22)6-3-8-21(9-7-17)11-14-10-18-20(2)15(14)13-4-5-13/h10,13H,3-9,11-12H2,1-2H3
• InChIKey: DSWSEOJEEBNGIG-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[4.6]undecan-2-one
• IUPAC传统名: 8-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9469728
• LogD (pH = 7.4): -0.25512314
• Log P: 1.1084313
• 摩尔折射率: 99.7583 cm^3
• 极化性: 34.010887 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: 1.09
• LOG S: -1.45
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3