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

• ChemBase编号: 858101
• 分子式: C16H29N3O5S
• 平均质量: 375.48356
• 单一同位素质量: 375.18279204
• SMILES: S(=O)(=O)(N(CCC(=O)N1CC2(C(=O)N(CCC2)CCOC)CC1)C)C
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C16H29N3O5S/c1-17(25(3,22)23)9-5-14(20)19-10-7-16(13-19)6-4-8-18(15(16)21)11-12-24-2/h4-13H2,1-3H3
• InChIKey: FXMZXZJLXJBXLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8275586
• LogD (pH = 7.4): -1.8275583
• Log P: -1.8275583
• 摩尔折射率: 93.9163 cm^3
• 极化性: 37.28447 Å^3

Provided by Chembridge

• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -3.02