(2S,4S)-4-amino-1-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 773366
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)c2cc3c(N(CCO3)C)cc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C18H26N4O3/c1-11(2)20-17(23)15-9-13(19)10-22(15)18(24)12-4-5-14-16(8-12)25-7-6-21(14)3/h4-5,8,11,13,15H,6-7,9-10,19H2,1-3H3,(H,20,23)/t13-,15-/m0/s1
• InChIKey: MPAUCLRRBCBYPZ-ZFWWWQNUSA-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-benzoxazine-7-carbonyl)-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-benzoxazine-7-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.926077
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8582838
• LogD (pH = 7.4): -1.6562179
• Log P: 0.081359975
• 摩尔折射率: 96.0852 cm^3
• 极化性: 36.532806 Å^3
• 极化表面积: 87.9 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: -0.51
• LOG S: -2.6
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3