6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 519684
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)c2cc3N(C(=O)COc3cc2)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C18H25N3O4/c1-19(2)7-13-8-21(9-14(13)10-22)18(24)12-4-5-16-15(6-12)20(3)17(23)11-25-16/h4-6,13-14,22H,7-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: UYFYVGWRVCKRPL-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methyl-2H-1,4-benzoxazin-3-one
• 别名: 6-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-4-methyl-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3225245
• LogD (pH = 7.4): -2.8397856
• Log P: -1.0290817
• 摩尔折射率: 94.6836 cm^3
• 极化性: 36.01475 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.31
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4