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

• ChemBase编号: 313339
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=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)c1c(C)c2c(n1C)c(C)ccc2
• InChI: InChI=1S/C22H31N3O3/c1-14-7-6-8-17-15(2)21(24(5)20(14)17)22(28)25-12-11-18(23(3)4)16(13-25)9-10-19(26)27/h6-8,16,18H,9-13H2,1-5H3,(H,26,27)/t16-,18+/m1/s1
• InChIKey: HEGBSLXHNXBQJM-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.138818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13026862
• LogD (pH = 7.4): -0.11620204
• Log P: -0.115861095
• 摩尔折射率: 111.6078 cm^3
• 极化性: 43.38216 Å^3
• 极化表面积: 65.78 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: 1.43
• LOG S: -3.23
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 5