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

• ChemBase编号: 551453
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCn1cnnc1)C(C)C)C1CCOCC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCn1cnnc1)C1CCOCC1)C
• InChI: InChI=1S/C17H29N5O2/c1-13(2)15-9-22(14-4-7-24-8-5-14)10-16(15)20-17(23)3-6-21-11-18-19-12-21/h11-16H,3-10H2,1-2H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: ONEBVWGFTULAPB-CVEARBPZSA-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]-3-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-3-(1,2,4-triazol-4-yl)propanamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-3-(4H-1,2,4-triazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.506617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0277634
• LogD (pH = 7.4): -2.8542793
• Log P: -0.6113265
• 摩尔折射率: 94.2558 cm^3
• 极化性: 35.87549 Å^3
• 极化表面积: 72.28 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.02
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6