2-cyclopropyl-8-[(2,5-dimethylthiophen-3-yl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 694324
• 分子式: C18H26N2O3S2
• 平均质量: 382.54064
• 单一同位素质量: 382.1384847
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)S(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C18H26N2O3S2/c1-13-10-16(14(2)24-13)25(22,23)19-9-3-7-18(11-19)8-6-17(21)20(12-18)15-4-5-15/h10,15H,3-9,11-12H2,1-2H3
• InChIKey: SPYLWWYWTFEZBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[(2,5-dimethylthiophen-3-yl)sulfonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(2,5-dimethylthiophen-3-ylsulfonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(2,5-dimethyl-3-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): 2.6048074
• LogD (pH = 7.4): 2.6048076
• Log P: 2.6048076
• 摩尔折射率: 99.447 cm^3
• 极化性: 38.977158 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 2.77
• LOG S: -4.35
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2