7-methyl-3-[(5-methylthiophen-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 559579
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(s1)CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C16H25N3OS/c1-13-4-5-14(21-13)12-19-10-6-16(7-11-19)15(20)17-8-3-9-18(16)2/h4-5H,3,6-12H2,1-2H3,(H,17,20)
• InChIKey: HZTYJSUGYBOVCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[(5-methylthiophen-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[(5-methylthiophen-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[(5-methyl-2-thienyl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.265894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.771934
• LogD (pH = 7.4): -0.31628892
• Log P: 1.5114896
• 摩尔折射率: 87.7377 cm^3
• 极化性: 33.799847 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.61
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2