N-[(3R,4S)-4-cyclopropyl-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 580715
• 分子式: C14H27N3O4S
• 平均质量: 333.44688
• 单一同位素质量: 333.17222736
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C(=O)CN(CCOC)C)C1)C1CC1)C
• Canonical SMILES: COCCN(CC(=O)N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1)C
• InChI: InChI=1S/C14H27N3O4S/c1-16(6-7-21-2)10-14(18)17-8-12(11-4-5-11)13(9-17)15-22(3,19)20/h11-13,15H,4-10H2,1-3H3/t12-,13+/m1/s1
• InChIKey: LTKBXIZGVAVVLN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[N-(2-methoxyethyl)-N-methylglycyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.39824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2377338
• LogD (pH = 7.4): -1.7428281
• Log P: -1.5261244
• 摩尔折射率: 84.0568 cm^3
• 极化性: 33.871105 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 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: -2.07
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7