3-methyl-8-[2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 739186
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C(N1CCCC2(CC1)OC(=O)N(C2)C)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C18H21N3O4S/c1-19-12-18(25-17(19)24)7-4-9-20(10-8-18)15(22)11-21-16(23)13-5-2-3-6-14(13)26-21/h2-3,5-6H,4,7-12H2,1H3
• InChIKey: MFHVBMQJZRKHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(3-oxo-1,2-benzisothiazol-2(3H)-yl)acetyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 16.027239
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84259915
• LogD (pH = 7.4): 0.84259915
• Log P: 0.84259915
• 摩尔折射率: 96.0165 cm^3
• 极化性: 37.455124 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: 1.53
• LOG S: -3.24
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2