2-methyl-6-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3-benzothiazole

• ChemBase编号: 448781
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)c2cc3sc(nc3cc2)C)[C@H](C(=O)N2CCCCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1ccc2c(c1)sc(n2)C)N1CCCCC1
• InChI: InChI=1S/C19H23N3O2S/c1-13-20-15-8-7-14(12-17(15)25-13)18(23)22-11-5-6-16(22)19(24)21-9-3-2-4-10-21/h7-8,12,16H,2-6,9-11H2,1H3/t16-/m0/s1
• InChIKey: OSAOWUIMRSBUBE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3-benzothiazole
• IUPAC传统名: 2-methyl-6-[(2S)-2-(piperidine-1-carbonyl)pyrrolidine-1-carbonyl]-1,3-benzothiazole
• 别名: 2-methyl-6-{[(2S)-2-(piperidin-1-ylcarbonyl)pyrrolidin-1-yl]carbonyl}-1,3-benzothiazole (non-preferred name)

理论计算性质

JChem

• Acid pKa: 19.02087
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1204925
• LogD (pH = 7.4): 2.1210346
• Log P: 2.1210415
• 摩尔折射率: 97.5697 cm^3
• 极化性: 38.385986 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.78
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2