3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 478622
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C22H29N3O4/c1-15-12-20(26)25(19-7-5-4-6-17(15)19)14-21(27)24-11-10-18(23(2)3)16(13-24)8-9-22(28)29/h4-7,12,16,18H,8-11,13-14H2,1-3H3,(H,28,29)/t16-,18+/m1/s1
• InChIKey: KDZLPWSLFCHCTR-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(4-methyl-2-oxoquinolin-1-yl)acetyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(4-methyl-2-oxoquinolin-1(2H)-yl)acetyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1822352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7933204
• LogD (pH = 7.4): -1.7777078
• Log P: -1.7773982
• 摩尔折射率: 111.1122 cm^3
• 极化性: 42.620476 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.75
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 6