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

• ChemBase编号: 629506
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCn1ncnc1)C1CC1)C1CCOCC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1)CCn1ncnc1
• InChI: InChI=1S/C17H27N5O2/c23-17(3-6-22-12-18-11-19-22)20-16-10-21(9-15(16)13-1-2-13)14-4-7-24-8-5-14/h11-16H,1-10H2,(H,20,23)/t15-,16+/m1/s1
• InChIKey: PWUQVPODDOOFPS-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.342068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.88163
• LogD (pH = 7.4): -2.6557944
• Log P: -0.47846636
• 摩尔折射率: 102.4634 cm^3
• 极化性: 35.146603 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: 1.1
• LOG S: -2.57
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6