N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 541039
• 分子式: C15H27N5O3S
• 平均质量: 357.47158
• 单一同位素质量: 357.18346075
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)CCn2ncnc2)C1)C(C)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)CCS(=O)(=O)C)CCn1cncn1
• InChI: InChI=1S/C15H27N5O3S/c1-12(2)13-8-19(6-7-24(3,22)23)9-14(13)18-15(21)4-5-20-11-16-10-17-20/h10-14H,4-9H2,1-3H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: MCTPENAXUGEMBT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.080393
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7544963
• LogD (pH = 7.4): -1.4271736
• Log P: -1.296234
• 摩尔折射率: 103.8575 cm^3
• 极化性: 36.44142 Å^3
• 极化表面积: 97.19 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: 6
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.17
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 8