(2S,4S)-4-amino-1-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 820468
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N)c1cc2c(N(CCO2)C)cc1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)S(=O)(=O)c1ccc2c(c1)OCCN2C)C(=O)NC(C)C
• InChI: InChI=1S/C17H26N4O4S/c1-11(2)19-17(22)15-8-12(18)10-21(15)26(23,24)13-4-5-14-16(9-13)25-7-6-20(14)3/h4-5,9,11-12,15H,6-8,10,18H2,1-3H3,(H,19,22)/t12-,15-/m0/s1
• InChIKey: UZJKJDPQUKMUJW-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-ylsulfonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.525469
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0972228
• LogD (pH = 7.4): -1.8742039
• Log P: -0.16324955
• 摩尔折射率: 99.1647 cm^3
• 极化性: 39.009106 Å^3
• 极化表面积: 104.97 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: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.51
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 3