3-[(3R,4S)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 568273
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C20H31N3O3/c24-12-2-3-16-15-22(9-7-18(16)21-10-13-26-14-11-21)20(25)19-4-1-8-23(19)17-5-6-17/h1,4,8,16-18,24H,2-3,5-7,9-15H2/t16-,18+/m1/s1
• InChIKey: QUQCSTGTJKIQRJ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1-cyclopropylpyrrole-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.491566
• LogD (pH = 7.4): 0.21689895
• Log P: 0.700452
• 摩尔折射率: 101.7467 cm^3
• 极化性: 39.078854 Å^3
• 极化表面积: 57.94 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: -1.19
• LOG S: -2.13
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 6