9-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 501745
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1nc(n[nH]1)C)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C19H29N5O3/c1-14-20-16(22-21-14)11-18(26)23-8-6-19(7-9-23)5-4-17(25)24(13-19)12-15-3-2-10-27-15/h15H,2-13H2,1H3,(H,20,21,22)
• InChIKey: GMRFNFAHRYEANH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(5-methyl-2H-1,2,4-triazol-3-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methyl-1H-1,2,4-triazol-5-yl)acetyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 8.851484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15371287
• LogD (pH = 7.4): 0.13932326
• Log P: 0.15398419
• 摩尔折射率: 101.3611 cm^3
• 极化性: 38.469193 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.72
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4