2-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 741370
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC2(C(=O)N(C3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCOCC1)Cn1nc(cc1N)C
• InChI: InChI=1S/C19H29N5O3/c1-14-11-16(20)24(21-14)12-17(25)22-8-6-19(13-22)5-2-7-23(18(19)26)15-3-9-27-10-4-15/h11,15H,2-10,12-13,20H2,1H3
• InChIKey: SEYLRGLMOIQPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1985197
• LogD (pH = 7.4): -1.1759661
• Log P: -1.175671
• 摩尔折射率: 112.2952 cm^3
• 极化性: 38.637665 Å^3
• 极化表面积: 93.69 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: 1
• Log P: -0.1
• LOG S: -3.16
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 3