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

• ChemBase编号: 831271
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCc1ccncc1)C1CC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)CCc1ccncc1
• InChI: InChI=1S/C18H25N3O3/c1-24-12-18(23)21-10-15(14-3-4-14)16(11-21)20-17(22)5-2-13-6-8-19-9-7-13/h6-9,14-16H,2-5,10-12H2,1H3,(H,20,22)/t15-,16+/m1/s1
• InChIKey: CEDYYLFHQAJOIY-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.360983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.095137365
• LogD (pH = 7.4): 0.01968742
• Log P: 0.021428397
• 摩尔折射率: 89.6027 cm^3
• 极化性: 35.03986 Å^3
• 极化表面积: 71.53 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: -0.11
• LOG S: -1.53
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7