(3aS,7aR)-2-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 635827
• 分子式: C14H21N3O5S
• 平均质量: 343.39864
• 单一同位素质量: 343.12019179
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C[C@@]2([C@H](C1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C14H21N3O5S/c1-9-12(10(2)22-15-9)23(20,21)17-6-11-4-5-16(3)7-14(11,8-17)13(18)19/h11H,4-8H2,1-3H3,(H,18,19)/t11-,14-/m0/s1
• InChIKey: NIQSEENXTWBJJR-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-2-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-(dimethyl-1,2-oxazol-4-ylsulfonyl)-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.075078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3467495
• LogD (pH = 7.4): -3.3775544
• Log P: -3.346755
• 摩尔折射率: 83.5619 cm^3
• 极化性: 32.46107 Å^3
• 极化表面积: 103.95 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: 7
• 质子供体: 1
• Log P: 0.87
• LOG S: -4.52
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 2