(3S,7S)-5-(5-propyl-1,3,4-thiadiazol-2-yl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase编号: 432473
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: [C@@]12(CN(c3sc(nn3)CCC)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: CCCc1nnc(s1)N1C[C@@H]2[C@](C1)(Cc1c(OC2)cccc1)C(=O)O
• InChI: InChI=1S/C18H21N3O3S/c1-2-5-15-19-20-17(25-15)21-9-13-10-24-14-7-4-3-6-12(14)8-18(13,11-21)16(22)23/h3-4,6-7,13H,2,5,8-11H2,1H3,(H,22,23)/t13-,18+/m0/s1
• InChIKey: NMHYHIOICHIPGJ-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,7S)-5-(5-propyl-1,3,4-thiadiazol-2-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC传统名: (3S,7S)-5-(5-propyl-1,3,4-thiadiazol-2-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• 别名: (3aS*,10aS*)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.158809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6997502
• LogD (pH = 7.4): -0.0032747567
• Log P: 3.0583482
• 摩尔折射率: 96.287 cm^3
• 极化性: 36.093178 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.89
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4