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

• ChemBase编号: 729138
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCCn1ncnc1)C(C)C)C1CCOCC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCCn1ncnc1)C1CCOCC1)C
• InChI: InChI=1S/C18H31N5O2/c1-14(2)16-10-22(15-5-8-25-9-6-15)11-17(16)21-18(24)4-3-7-23-13-19-12-20-23/h12-17H,3-11H2,1-2H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: FRIRJFRLTNMJPJ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(oxan-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.509919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.142486
• LogD (pH = 7.4): -1.9690324
• Log P: 0.27392074
• 摩尔折射率: 109.0206 cm^3
• 极化性: 37.703663 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.31
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7