(3S,4S)-4-cyclopropyl-1-{[4-(methoxymethyl)piperidin-1-yl]sulfonyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 410605
• 分子式: C15H26N2O5S
• 平均质量: 346.44234
• 单一同位素质量: 346.15624294
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)S(=O)(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H26N2O5S/c1-22-10-11-4-6-16(7-5-11)23(20,21)17-8-13(12-2-3-12)14(9-17)15(18)19/h11-14H,2-10H2,1H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: SGPRVVRMGFXMOE-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.006422
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7608911
• LogD (pH = 7.4): -3.41293
• Log P: -0.2575287
• 摩尔折射率: 85.1678 cm^3
• 极化性: 34.324352 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.0
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4