N-[(3S,5S)-5-{[(1-hydroxycyclohexyl)methyl]carbamoyl}-1-methylpyrrolidin-3-yl]morpholine-4-carboxamide

• ChemBase编号: 628848
• 分子式: C18H32N4O4
• 平均质量: 368.47108
• 单一同位素质量: 368.24235552
• SMILES: C(=O)(N1CCOCC1)N[C@H]1C[C@H](N(C1)C)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCC1(O)CCCCC1)NC(=O)N1CCOCC1
• InChI: InChI=1S/C18H32N4O4/c1-21-12-14(20-17(24)22-7-9-26-10-8-22)11-15(21)16(23)19-13-18(25)5-3-2-4-6-18/h14-15,25H,2-13H2,1H3,(H,19,23)(H,20,24)/t14-,15-/m0/s1
• InChIKey: OICQCOSIBBJAPN-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290918
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8041548
• LogD (pH = 7.4): -0.8515084
• Log P: -0.80484945
• 摩尔折射率: 97.2378 cm^3
• 极化性: 38.150112 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.87
• LOG S: -2.45
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 4