7-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 582153
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)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)OCC(=O)N2
• InChI: InChI=1S/C17H23N3O4/c1-19(2)6-12-7-20(8-13(12)9-21)17(23)11-3-4-14-15(5-11)24-10-16(22)18-14/h3-5,12-13,21H,6-10H2,1-2H3,(H,18,22)/t12-,13-/m1/s1
• InChIKey: KJCDBFIJVZZEHD-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 7-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 7-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.3661785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1865683
• LogD (pH = 7.4): -2.7038372
• Log P: -0.89314777
• 摩尔折射率: 91.5677 cm^3
• 极化性: 34.182415 Å^3
• 极化表面积: 82.11 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: 2
• Log P: -1.26
• LOG S: -1.86
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4