(1S,3R)-N-(5-fluoro-2-methylphenyl)-3-[(morpholine-4-sulfonyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 716834
• 分子式: C17H24FN3O4S
• 平均质量: 385.4535632
• 单一同位素质量: 385.14715548
• SMILES: S(=O)(=O)(N1CCOCC1)N[C@H]1C[C@@H](C(=O)Nc2cc(ccc2C)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)[C@H]1CC[C@H](C1)NS(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C17H24FN3O4S/c1-12-2-4-14(18)11-16(12)19-17(22)13-3-5-15(10-13)20-26(23,24)21-6-8-25-9-7-21/h2,4,11,13,15,20H,3,5-10H2,1H3,(H,19,22)/t13-,15+/m0/s1
• InChIKey: SDZBIAOMVUFVIC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N-(5-fluoro-2-methylphenyl)-3-[(morpholine-4-sulfonyl)amino]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-N-(5-fluoro-2-methylphenyl)-3-[(morpholine-4-sulfonyl)amino]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-N-(5-fluoro-2-methylphenyl)-3-[(4-morpholinylsulfonyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.215309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1290936
• LogD (pH = 7.4): 1.1290365
• Log P: 1.1290954
• 摩尔折射率: 96.7942 cm^3
• 极化性: 37.557343 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.52
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3