(3aS,7aR)-5-methyl-2-(2-methyl-1,3-benzothiazole-6-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 460961
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: [C@]12(CN(C(=O)c3cc4sc(nc4cc3)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc2c(c1)sc(n2)C)C(=O)O
• InChI: InChI=1S/C18H21N3O3S/c1-11-19-14-4-3-12(7-15(14)25-11)16(22)21-8-13-5-6-20(2)9-18(13,10-21)17(23)24/h3-4,7,13H,5-6,8-10H2,1-2H3,(H,23,24)/t13-,18-/m0/s1
• InChIKey: LJHBATMWLHZIOR-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(2-methyl-1,3-benzothiazole-6-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(2-methyl-1,3-benzothiazole-6-carbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.646233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5397768
• LogD (pH = 7.4): -1.5402148
• Log P: -1.5363728
• 摩尔折射率: 94.8106 cm^3
• 极化性: 37.391094 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.51
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2