3-[(3R,4S)-4-(dimethylamino)-1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 381177
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c([nH]c2c1c(ccc2C)C)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)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C23H33N3O3/c1-14-6-7-15(2)23-22(14)18(16(3)24-23)12-20(27)26-11-10-19(25(4)5)17(13-26)8-9-21(28)29/h6-7,17,19,24H,8-13H2,1-5H3,(H,28,29)/t17-,19+/m1/s1
• InChIKey: JVOZAEJXCMLFJR-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• LogD (pH = 5.5): -0.10780215
• LogD (pH = 7.4): -0.07998428
• Log P: -0.079927735
• 摩尔折射率: 116.0347 cm^3
• 极化性: 45.433853 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.429893
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: 2.87
• LOG S: -4.56
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2