N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-{[(methylsulfanyl)carbonyl]amino}adamantane-1-carboxamide

• ChemBase编号: 460697
• 分子式: C19H31N3O3S
• 平均质量: 381.53274
• 单一同位素质量: 381.20861287
• SMILES: C12(C(=O)N[C@@H]3C[C@H](N(C3)C)CO)CC3(NC(=O)SC)CC(C2)CC(C1)C3
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)C12CC3CC(C1)CC(C2)(C3)NC(=O)SC
• InChI: InChI=1S/C19H31N3O3S/c1-22-9-14(4-15(22)10-23)20-16(24)18-5-12-3-13(6-18)8-19(7-12,11-18)21-17(25)26-2/h12-15,23H,3-11H2,1-2H3,(H,20,24)(H,21,25)/t12?,13?,14-,15+,18?,19?/m1/s1
• InChIKey: KGZYUUURTCBGFD-SUTBUNCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-{[(methylsulfanyl)carbonyl]amino}adamantane-1-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-3-{[(methylsulfanyl)carbonyl]amino}adamantane-1-carboxamide
• 别名: S-methyl [3-({[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]amino}carbonyl)-1-adamantyl]thiocarbamate

理论计算性质

JChem

• Acid pKa: 14.933619
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4192537
• LogD (pH = 7.4): 0.3217056
• Log P: 0.9036994
• 摩尔折射率: 102.3581 cm^3
• 极化性: 40.50078 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 1.58
• LOG S: -3.33
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5