(2S,4S)-4-amino-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 659198
• 分子式: C15H21N3O5S
• 平均质量: 355.40934
• 单一同位素质量: 355.12019179
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC)C[C@@H](C1)N)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc2c(c1)OCCCO2)N
• InChI: InChI=1S/C15H21N3O5S/c1-17-15(19)12-7-10(16)9-18(12)24(20,21)11-3-4-13-14(8-11)23-6-2-5-22-13/h3-4,8,10,12H,2,5-7,9,16H2,1H3,(H,17,19)/t10-,12-/m0/s1
• InChIKey: QHZCEHLRIQIVOU-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.420963
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0763607
• LogD (pH = 7.4): -2.8533423
• Log P: -1.1423879
• 摩尔折射率: 86.8973 cm^3
• 极化性: 34.907658 Å^3
• 极化表面积: 110.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.36
• 极化表面积: 110.96 Å^2
• 可自由旋转的化学键: 2