(1S,3R)-3-amino-N-(2-methanesulfonamido-5-methoxyphenyl)cyclopentane-1-carboxamide

• ChemBase编号: 743376
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(Nc1c(NC(=O)[C@@H]2C[C@H](N)CC2)cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@H]1CC[C@H](C1)N)NS(=O)(=O)C
• InChI: InChI=1S/C14H21N3O4S/c1-21-11-5-6-12(17-22(2,19)20)13(8-11)16-14(18)9-3-4-10(15)7-9/h5-6,8-10,17H,3-4,7,15H2,1-2H3,(H,16,18)/t9-,10+/m0/s1
• InChIKey: CIOOXJNUFCBLOU-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(2-methanesulfonamido-5-methoxyphenyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(2-methanesulfonamido-5-methoxyphenyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{5-methoxy-2-[(methylsulfonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.017871
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7558029
• LogD (pH = 7.4): -2.0249865
• Log P: -0.57247233
• 摩尔折射率: 83.9956 cm^3
• 极化性: 33.09122 Å^3
• 极化表面积: 110.52 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: 3
• Log P: 0.17
• LOG S: -3.04
• 极化表面积: 110.52 Å^2
• 可自由旋转的化学键: 4