(2S,4S)-4-amino-N-ethyl-1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 570887
• 分子式: C14H19N5O3S2
• 平均质量: 369.46236
• 单一同位素质量: 369.09293149
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@@H](C1)N)c1c2c(nsn2)ccc1C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1c(C)ccc2c1nsn2)N
• InChI: InChI=1S/C14H19N5O3S2/c1-3-16-14(20)11-6-9(15)7-19(11)24(21,22)13-8(2)4-5-10-12(13)18-23-17-10/h4-5,9,11H,3,6-7,15H2,1-2H3,(H,16,20)/t9-,11-/m0/s1
• InChIKey: ITMLYAKVDFZBNW-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(5-methyl-2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[(5-methyl-2,1,3-benzothiadiazol-4-yl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.349399
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6355948
• LogD (pH = 7.4): -1.4125757
• Log P: 0.2983782
• 摩尔折射率: 91.3467 cm^3
• 极化性: 36.810608 Å^3
• 极化表面积: 118.28 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: 6
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.48
• 极化表面积: 118.28 Å^2
• 可自由旋转的化学键: 3