1-{2-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 833401
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N1C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C21H29N3O3/c1-15-8-20(26)24(19-7-5-4-6-18(15)19)13-21(27)23-11-16(10-22(2)3)9-17(12-23)14-25/h4-8,16-17,25H,9-14H2,1-3H3/t16-,17+/m1/s1
• InChIKey: AVJCPCSPXGDXCO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-{2-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-4-methylquinolin-2-one
• 别名: 1-{2-[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-4-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.0391445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.006302
• LogD (pH = 7.4): -1.7180812
• Log P: 0.3778104
• 摩尔折射率: 106.8491 cm^3
• 极化性: 40.874165 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.77
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 5