2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 394587
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: C12(C(=O)N(Cc3cnccc3)CCC2)CN(Cc2c(ccs2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1sccc1C)Cc1cccnc1
• InChI: InChI=1S/C20H25N3OS/c1-16-5-11-25-18(16)14-22-10-7-20(15-22)6-3-9-23(19(20)24)13-17-4-2-8-21-12-17/h2,4-5,8,11-12H,3,6-7,9-10,13-15H2,1H3
• InChIKey: DGBJAZIHINAZOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(3-methylthiophen-2-yl)methyl]-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-methyl-2-thienyl)methyl]-7-(3-pyridinylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7288387
• LogD (pH = 7.4): 0.21560259
• Log P: 2.799655
• 摩尔折射率: 101.6004 cm^3
• 极化性: 39.118855 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.46
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4