2-(cyclopropylmethyl)-8-[(4-methylthiophen-2-yl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 680978
• 分子式: C18H26N2O3S2
• 平均质量: 382.54064
• 单一同位素质量: 382.1384847
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)N1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C18H26N2O3S2/c1-14-9-17(24-11-14)25(22,23)20-8-2-6-18(13-20)7-5-16(21)19(12-18)10-15-3-4-15/h9,11,15H,2-8,10,12-13H2,1H3
• InChIKey: DEGXIEZAXQJPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[(4-methylthiophen-2-yl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(4-methylthiophen-2-ylsulfonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(4-methyl-2-thienyl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3075156
• LogD (pH = 7.4): 2.307516
• Log P: 2.307516
• 摩尔折射率: 98.2663 cm^3
• 极化性: 39.05812 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 2.76
• LOG S: -4.35
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3