4-{2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 413693
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(c2c(OCC1=O)ccc(c2)C)CC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)N(CC(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1)C(=O)CO2
• InChI: InChI=1S/C21H23N3O3/c1-14-7-8-19-18(9-14)24(21(26)13-27-19)12-20(25)23-10-16(17(22)11-23)15-5-3-2-4-6-15/h2-9,16-17H,10-13,22H2,1H3/t16-,17+/m1/s1
• InChIKey: GDWCTNXXGFLQNK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}-6-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 4-{2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}-6-methyl-2H-1,4-benzoxazin-3-one
• 别名: 4-{2-[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl}-6-methyl-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 16.256065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8869827
• LogD (pH = 7.4): -0.5659224
• Log P: 1.0148398
• 摩尔折射率: 101.7102 cm^3
• 极化性: 39.56836 Å^3
• 极化表面积: 75.87 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: 1
• Log P: 2.5
• LOG S: -4.0
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 3