5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 641458
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(noc(c1)C1CC1)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCCSC
• Canonical SMILES: CSCCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1noc(c1)C1CC1
• InChI: InChI=1S/C18H27N3O2S/c1-24-8-2-7-21-10-14(12-3-4-12)16(11-21)19-18(22)15-9-17(23-20-15)13-5-6-13/h9,12-14,16H,2-8,10-11H2,1H3,(H,19,22)/t14-,16+/m1/s1
• InChIKey: PDIOAJLKSVIMPX-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: 5-cyclopropyl-N-{(3R*,4S*)-4-cyclopropyl-1-[3-(methylthio)propyl]-3-pyrrolidinyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.493306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0051919
• LogD (pH = 7.4): 0.6311319
• Log P: 2.1435566
• 摩尔折射率: 97.633 cm^3
• 极化性: 37.272118 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.22
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8