N-methyl-N-(3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)methanesulfonamide

• ChemBase编号: 710281
• 分子式: C14H25N3O4S
• 平均质量: 331.431
• 单一同位素质量: 331.1565773
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC2(C(=O)N(CCC2)C)CC1)C)C
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H25N3O4S/c1-15-8-4-6-14(13(15)19)7-10-17(11-14)12(18)5-9-16(2)22(3,20)21/h4-11H2,1-3H3
• InChIKey: BEOMNYVQBFHDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)methanesulfonamide
• IUPAC传统名: N-methyl-N-(3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl}-3-oxopropyl)methanesulfonamide
• 别名: N-methyl-N-[3-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-3-oxopropyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7805831
• LogD (pH = 7.4): -1.7805828
• Log P: -1.7805828
• 摩尔折射率: 82.8728 cm^3
• 极化性: 32.891563 Å^3
• 极化表面积: 78.0 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: 4
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.69
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3