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

• ChemBase编号: 773797
• 分子式: C14H24N2O5S
• 平均质量: 332.41576
• 单一同位素质量: 332.14059288
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H24N2O5S/c1-21-11-4-6-15(7-5-11)22(19,20)16-8-12(10-2-3-10)13(9-16)14(17)18/h10-13H,2-9H2,1H3,(H,17,18)/t12-,13+/m0/s1
• InChIKey: LEQZLJXWQWQENN-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9536307
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2722275
• LogD (pH = 7.4): -3.9032164
• Log P: -0.71812946
• 摩尔折射率: 80.3498 cm^3
• 极化性: 32.498985 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: -1.02
• LOG S: -1.67
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3