N-{3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide

• ChemBase编号: 424045
• 分子式: C13H24N2O4S
• 平均质量: 304.40566
• 单一同位素质量: 304.14567826
• SMILES: S(=O)(=O)(N(CCC(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O)C)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H24N2O4S/c1-10-8-15(9-13(10,17)11-4-5-11)12(16)6-7-14(2)20(3,18)19/h10-11,17H,4-9H2,1-3H3/t10-,13+/m1/s1
• InChIKey: KTINJQSTKKYVSF-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{3-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-oxopropyl}-N-methylmethanesulfonamide
• 别名: N-{3-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-3-oxopropyl}-N-methylmethanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.934441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2907226
• LogD (pH = 7.4): -1.2907226
• Log P: -1.2907224
• 摩尔折射率: 75.3668 cm^3
• 极化性: 30.44412 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.65
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4