2-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 567580
• 分子式: C16H29N3O4S
• 平均质量: 359.48416
• 单一同位素质量: 359.18787742
• SMILES: S(=O)(=O)(N1CC2(C(=O)N(CCC2)C)CC1)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)S(=O)(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C16H29N3O4S/c1-17-8-3-6-16(15(17)20)7-11-19(13-16)24(21,22)18-9-4-14(5-10-18)12-23-2/h14H,3-13H2,1-2H3
• InChIKey: JPGUHODHNYVRGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[4-(methoxymethyl)piperidin-1-ylsulfonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[4-(methoxymethyl)-1-piperidinyl]sulfonyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7229048
• LogD (pH = 7.4): -0.7229038
• Log P: -0.7229038
• 摩尔折射率: 92.3348 cm^3
• 极化性: 36.817608 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: -1.14
• LOG S: -2.16
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2