N-[(3S,5S)-5-{[2-(1H-imidazol-1-yl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide

• ChemBase编号: 418294
• 分子式: C16H26N6O3
• 平均质量: 350.41604
• 单一同位素质量: 350.20663872
• SMILES: C(=O)(N1CCOCC1)N[C@H]1C[C@H](N(C1)C)C(=O)NCCn1cncc1
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCCn1cncc1)NC(=O)N1CCOCC1
• InChI: InChI=1S/C16H26N6O3/c1-20-11-13(19-16(24)22-6-8-25-9-7-22)10-14(20)15(23)18-3-5-21-4-2-17-12-21/h2,4,12-14H,3,5-11H2,1H3,(H,18,23)(H,19,24)/t13-,14-/m0/s1
• InChIKey: HFWMONQMSRMMBX-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-{[2-(1H-imidazol-1-yl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-{[2-(imidazol-1-yl)ethyl]carbamoyl}-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide
• 别名: N-[(3S,5S)-5-({[2-(1H-imidazol-1-yl)ethyl]amino}carbonyl)-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.751581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5955448
• LogD (pH = 7.4): -2.0623374
• Log P: -1.9308598
• 摩尔折射率: 91.9822 cm^3
• 极化性: 35.472885 Å^3
• 极化表面积: 91.73 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: -2.06
• LOG S: -1.31
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5