2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethane-1-sulfonamido

• ChemBase编号: 840382
• 分子式: C16H22FN3O3S
• 平均质量: 355.4275832
• 单一同位素质量: 355.1365908
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)C)NCC(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Fc1ccc(c(c1)C)S(=O)(=O)NCC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C16H22FN3O3S/c1-10-6-12(17)4-5-15(10)24(22,23)19-7-16(21)20-8-13(11-2-3-11)14(18)9-20/h4-6,11,13-14,19H,2-3,7-9,18H2,1H3/t13-,14+/m1/s1
• InChIKey: OQVVYLATNHILHU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethane-1-sulfonamido
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-S-(4-fluoro-2-methylphenyl)-2-oxoethanesulfonamido
• 别名: N-{2-[(3R*,4S*)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-oxoethyl}-4-fluoro-2-methylbenzenesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.051302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5011582
• LogD (pH = 7.4): -1.4847013
• Log P: 0.112325765
• 摩尔折射率: 88.3506 cm^3
• 极化性: 34.96665 Å^3
• 极化表面积: 92.5 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: 2
• Log P: 1.48
• LOG S: -3.06
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4