3-methyl-7-[2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 586136
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: N1(CC(=O)N2CC3(OC(=O)N(C3)C)CCC2)C(=O)CSc2c1cccc2
• Canonical SMILES: O=C(N1CCCC2(C1)OC(=O)N(C2)C)CN1C(=O)CSc2c1cccc2
• InChI: InChI=1S/C18H21N3O4S/c1-19-11-18(25-17(19)24)7-4-8-20(12-18)15(22)9-21-13-5-2-3-6-14(13)26-10-16(21)23/h2-3,5-6H,4,7-12H2,1H3
• InChIKey: VDALOAANXLFUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-[2-(3-oxo-2H-1,4-benzothiazin-4-yl)acetyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 4-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)-2-oxoethyl]-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.253233
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29426566
• LogD (pH = 7.4): 0.29426566
• Log P: 0.29426566
• 摩尔折射率: 97.1302 cm^3
• 极化性: 37.660538 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: 1.34
• LOG S: -3.08
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2