1-methyl-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 610631
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(sc(cc1)CN1CC2(N(CC1)C)CCC(=O)NCC2)c1n[nH]cc1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C18H25N5OS/c1-22-10-11-23(13-18(22)6-4-17(24)19-9-7-18)12-14-2-3-16(25-14)15-5-8-20-21-15/h2-3,5,8H,4,6-7,9-13H2,1H3,(H,19,24)(H,20,21)
• InChIKey: CONVJZATJPFFSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.217456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8233296
• LogD (pH = 7.4): -0.16585913
• Log P: 1.3009706
• 摩尔折射率: 100.4905 cm^3
• 极化性: 39.811787 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 0.06
• LOG S: -3.18
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3