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

• ChemBase编号: 387624
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cn1ncc(c1)C)CC2)CCc1ccccc1
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1CCC2(CC1)OC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-17-13-22-25(14-17)15-19(26)23-11-8-21(9-12-23)16-24(20(27)28-21)10-7-18-5-3-2-4-6-18/h2-6,13-14H,7-12,15-16H2,1H3
• InChIKey: UNVNSGUFJNIWSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-methyl-1H-pyrazol-1-yl)acetyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(4-methylpyrazol-1-yl)acetyl]-3-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-methyl-1H-pyrazol-1-yl)acetyl]-3-(2-phenylethyl)-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): 1.671187
• LogD (pH = 7.4): 1.6712885
• Log P: 1.6712898
• 摩尔折射率: 116.3369 cm^3
• 极化性: 40.42004 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5