N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2-methoxypyridine-4-carboxamide

• ChemBase编号: 553670
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(ncc2)OC)C1)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cocc1)NC(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C19H24N4O4/c1-3-20-19(25)16-9-15(11-23(16)10-13-5-7-27-12-13)22-18(24)14-4-6-21-17(8-14)26-2/h4-8,12,15-16H,3,9-11H2,1-2H3,(H,20,25)(H,22,24)/t15-,16-/m0/s1
• InChIKey: YSRIBPVEQZOFGM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2-methoxypyridine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-2-methoxypyridine-4-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(3-furylmethyl)pyrrolidin-3-yl]-2-methoxyisonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.804551
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1259917
• LogD (pH = 7.4): 0.5410279
• Log P: 0.56172204
• 摩尔折射率: 99.662 cm^3
• 极化性: 38.030624 Å^3
• 极化表面积: 96.7 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: 6
• 质子供体: 2
• Log P: -0.24
• LOG S: -3.02
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7