3-(4-chloro-1H-pyrazol-1-yl)-N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 416944
• 分子式: C16H23ClN4O3
• 平均质量: 354.83182
• 单一同位素质量: 354.1458683
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCn1ncc(c1)Cl)C1CC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C16H23ClN4O3/c1-24-10-16(23)20-8-13(11-2-3-11)14(9-20)19-15(22)4-5-21-7-12(17)6-18-21/h6-7,11,13-14H,2-5,8-10H2,1H3,(H,19,22)/t13-,14+/m1/s1
• InChIKey: IYSXHSJPDMCGNF-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]propanamide
• 别名: 3-(4-chloro-1H-pyrazol-1-yl)-N-[(3R*,4S*)-4-cyclopropyl-1-(methoxyacetyl)pyrrolidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.603177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.096330136
• LogD (pH = 7.4): -0.09631556
• Log P: -0.096315354
• 摩尔折射率: 100.3432 cm^3
• 极化性: 34.73689 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.19
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7