3-[(3R,4S)-4-(dimethylamino)-1-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 732072
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCC(=O)O)n(ccc1)C(C)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cccn1C(C)C
• InChI: InChI=1S/C18H29N3O3/c1-13(2)21-10-5-6-16(21)18(24)20-11-9-15(19(3)4)14(12-20)7-8-17(22)23/h5-6,10,13-15H,7-9,11-12H2,1-4H3,(H,22,23)/t14-,15+/m1/s1
• InChIKey: TWWAIKRZQXLROO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(1-isopropylpyrrole-2-carbonyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.03201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3994132
• LogD (pH = 7.4): -1.3885782
• Log P: -1.3881723
• 摩尔折射率: 94.3651 cm^3
• 极化性: 36.055115 Å^3
• 极化表面积: 65.78 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: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.01
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 6