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

• ChemBase编号: 588797
• 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)CCc1n(cnn1)C)C(C)C)C1CCOCC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)CCc1nncn1C)C1CCOCC1)C
• InChI: InChI=1S/C18H31N5O2/c1-13(2)15-10-23(14-6-8-25-9-7-14)11-16(15)20-18(24)5-4-17-21-19-12-22(17)3/h12-16H,4-11H2,1-3H3,(H,20,24)/t15-,16+/m1/s1
• InChIKey: QZARESRRZGOQRF-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.562381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.794731
• LogD (pH = 7.4): -2.6213481
• Log P: -0.37839508
• 摩尔折射率: 98.8058 cm^3
• 极化性: 37.633 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: 1.86
• LOG S: -3.34
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6