3-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 495811
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc3c(s1)CCCC3)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(CC2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H25N3O2S/c1-19-12-17(22-16(19)21)7-4-9-20(10-8-17)11-15-18-13-5-2-3-6-14(13)23-15/h2-12H2,1H3
• InChIKey: CSIFOBVYWAZILH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.124843
• LogD (pH = 7.4): 1.6255922
• Log P: 2.2478094
• 摩尔折射率: 90.0437 cm^3
• 极化性: 34.99231 Å^3
• 极化表面积: 45.67 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: 3.37
• LOG S: -3.52
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 2