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

• ChemBase编号: 645413
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1sc(cc1)c1ccccc1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C21H27N3OS/c1-23-13-5-12-22-20(25)21(23)10-14-24(15-11-21)16-18-8-9-19(26-18)17-6-3-2-4-7-17/h2-4,6-9H,5,10-16H2,1H3,(H,22,25)
• InChIKey: URNFRSMPZVUMKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.474232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8135682
• LogD (pH = 7.4): 0.60750395
• Log P: 2.5095603
• 摩尔折射率: 107.6017 cm^3
• 极化性: 43.014183 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.29
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3