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

• ChemBase编号: 678282
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)Cn1nc(cc1N)C
• InChI: InChI=1S/C14H21N5O3/c1-10-7-11(15)19(16-10)8-12(20)18-5-3-14(4-6-18)9-17(2)13(21)22-14/h7H,3-6,8-9,15H2,1-2H3
• InChIKey: BWYBGEAQNRAXMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.486378
• LogD (pH = 7.4): -1.463826
• Log P: -1.4635307
• 摩尔折射率: 90.4733 cm^3
• 极化性: 30.204027 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.67
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 2