1-methyl-4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 755652
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c1(ncc(CN2CC3(N(CC2)C)CCC(=O)NCC3)cn1)N1CCCCC1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C20H32N6O/c1-24-11-12-25(16-20(24)6-5-18(27)21-8-7-20)15-17-13-22-19(23-14-17)26-9-3-2-4-10-26/h13-14H,2-12,15-16H2,1H3,(H,21,27)
• InChIKey: BBHJTPHCVSOBAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.221239
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.380486
• LogD (pH = 7.4): -0.74279803
• Log P: 0.7678091
• 摩尔折射率: 108.5458 cm^3
• 极化性: 41.216396 Å^3
• 极化表面积: 64.6 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: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.29
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3