7-methyl-3-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 857656
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1sc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H25N5OS/c1-22-10-2-8-19-17(24)18(22)6-11-23(12-7-18)13-14-3-4-16(25-14)15-5-9-20-21-15/h3-5,9H,2,6-8,10-13H2,1H3,(H,19,24)(H,20,21)
• InChIKey: CKGLMJJKUNNVKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.066463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9645555
• LogD (pH = 7.4): -0.44673118
• Log P: 1.1995945
• 摩尔折射率: 100.9171 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: 1.06
• LOG S: -2.73
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3