(1R,4S)-1,7,7-trimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 490422
• 分子式: C16H23N3O3S2
• 平均质量: 369.50212
• 单一同位素质量: 369.11808361
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C
• InChI: InChI=1S/C16H23N3O3S2/c1-10-18-19-13(24-10)23-9-5-8-17-11(20)16-7-6-15(4,14(16,2)3)22-12(16)21/h5-9H2,1-4H3,(H,17,20)/t15-,16+/m1/s1
• InChIKey: UBEDKIAUHCSBGZ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-1,7,7-trimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-1,7,7-trimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-1,7,7-trimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.719069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8798093
• LogD (pH = 7.4): 1.8798116
• Log P: 1.8798118
• 摩尔折射率: 94.8749 cm^3
• 极化性: 36.631874 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.96
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 6