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

• ChemBase编号: 465561
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCCSC)c(onc1CC)C
• Canonical SMILES: CSCCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1c(C)onc1CC
• InChI: InChI=1S/C18H29N3O2S/c1-4-15-17(12(2)23-20-15)18(22)19-16-11-21(8-5-9-24-3)10-14(16)13-6-7-13/h13-14,16H,4-11H2,1-3H3,(H,19,22)/t14-,16+/m1/s1
• InChIKey: XKWWJACPSRMAHH-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.416221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.93963975
• LogD (pH = 7.4): 0.7252527
• Log P: 2.165843
• 摩尔折射率: 100.03 cm^3
• 极化性: 37.913486 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: 2.34
• LOG S: -3.76
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8