3-[(3R,4S)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 383381
• 分子式: C19H29ClN4O3
• 平均质量: 396.91156
• 单一同位素质量: 396.19281849
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)n(cc(c1)Cl)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)c1cc(cn1C)Cl
• InChI: InChI=1S/C19H29ClN4O3/c1-21-7-9-23(10-8-21)16-5-6-24(12-14(16)3-4-18(25)26)19(27)17-11-15(20)13-22(17)2/h11,13-14,16H,3-10,12H2,1-2H3,(H,25,26)/t14-,16+/m1/s1
• InChIKey: SROWLGSMQMISQE-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7431123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7146635
• LogD (pH = 7.4): -1.7204177
• Log P: -1.7105819
• 摩尔折射率: 106.0526 cm^3
• 极化性: 40.61653 Å^3
• 极化表面积: 69.02 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: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.81
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 5