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

• ChemBase编号: 612323
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCS(=O)(=O)C)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H23N3O4S/c1-10-7-14(22-17-10)15(19)16-13-9-18(5-6-23(2,20)21)8-12(13)11-3-4-11/h7,11-13H,3-6,8-9H2,1-2H3,(H,16,19)/t12-,13+/m1/s1
• InChIKey: UJUSRUBTTOFJPN-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.59026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0871816
• LogD (pH = 7.4): -1.1835862
• Log P: -1.1427968
• 摩尔折射率: 86.361 cm^3
• 极化性: 33.67942 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.06
• LOG S: -2.09
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6