3-[(3R,4S)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 605051
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)cn(cc1)C(C)(C)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C21H33N3O4/c1-21(2,3)24-9-6-17(15-24)20(27)23-8-7-18(22-10-12-28-13-11-22)16(14-23)4-5-19(25)26/h6,9,15-16,18H,4-5,7-8,10-14H2,1-3H3,(H,25,26)/t16-,18+/m1/s1
• InChIKey: NRTOZKIPXXVCBL-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(1-tert-butylpyrrole-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9146028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1989903
• LogD (pH = 7.4): -1.363803
• Log P: -1.1989028
• 摩尔折射率: 108.2003 cm^3
• 极化性: 41.556404 Å^3
• 极化表面积: 75.01 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: 0.39
• LOG S: -2.39
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 6