N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-5-methoxyfuran-2-carboxamide

• ChemBase编号: 794666
• 分子式: C14H20N2O5S
• 平均质量: 328.384
• 单一同位素质量: 328.10929275
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1oc(cc1)OC)C1CC1)C
• Canonical SMILES: COc1ccc(o1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H20N2O5S/c1-20-13-6-5-12(21-13)14(17)15-11-8-16(22(2,18)19)7-10(11)9-3-4-9/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,15,17)/t10-,11+/m1/s1
• InChIKey: XMWPNAZGVUCSKI-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-5-methoxyfuran-2-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-5-methoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 14.101008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52460647
• LogD (pH = 7.4): -0.5246066
• Log P: -0.52460647
• 摩尔折射率: 78.3622 cm^3
• 极化性: 31.297426 Å^3
• 极化表面积: 88.85 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: 0.47
• LOG S: -2.0
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 4