(3S,4S)-1-[(4-methoxypiperidin-1-yl)sulfonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 588057
• 分子式: C14H26N2O5S
• 平均质量: 334.43164
• 单一同位素质量: 334.15624294
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)C(=O)O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C14H26N2O5S/c1-10(2)12-8-16(9-13(12)14(17)18)22(19,20)15-6-4-11(21-3)5-7-15/h10-13H,4-9H2,1-3H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: PRBILHPWPOXJCY-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(4-methoxypiperidin-1-yl)sulfonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-(4-methoxypiperidin-1-ylsulfonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[(4-methoxy-1-piperidinyl)sulfonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0597844
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7066182
• LogD (pH = 7.4): -3.3782096
• Log P: -0.25440353
• 摩尔折射率: 82.152 cm^3
• 极化性: 33.20808 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.12
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3