N-[(3S,5S)-5-{[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide

• ChemBase编号: 559855
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: C(=O)(N1CCOCC1)N[C@H]1C[C@H](N(C1)C)C(=O)N[C@@H](c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H30N4O4/c1-14(15-4-6-17(27-3)7-5-15)21-19(25)18-12-16(13-23(18)2)22-20(26)24-8-10-28-11-9-24/h4-7,14,16,18H,8-13H2,1-3H3,(H,21,25)(H,22,26)/t14-,16+,18+/m1/s1
• InChIKey: YHTNHHTWXLDDTR-HFTRVMKXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-{[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-{[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide
• 别名: N-[(3S,5S)-5-({[(1R)-1-(4-methoxyphenyl)ethyl]amino}carbonyl)-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.06068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0880128
• LogD (pH = 7.4): 0.064958856
• Log P: 0.1455902
• 摩尔折射率: 105.5363 cm^3
• 极化性: 41.12668 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 0.17
• LOG S: -3.5
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5