6-amino-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 856417
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(C(=O)c2occc2)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2cnc(cc2)N)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccco1)NC(=O)c1ccc(nc1)N
• InChI: InChI=1S/C18H21N5O4/c1-2-20-17(25)13-8-12(10-23(13)18(26)14-4-3-7-27-14)22-16(24)11-5-6-15(19)21-9-11/h3-7,9,12-13H,2,8,10H2,1H3,(H2,19,21)(H,20,25)(H,22,24)/t12-,13+/m1/s1
• InChIKey: CFWFTHDJFSVEKD-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 6-amino-N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(2-furoyl)pyrrolidin-3-yl]nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.289518
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0214117
• LogD (pH = 7.4): -0.8359506
• Log P: -0.83293587
• 摩尔折射率: 98.1058 cm^3
• 极化性: 36.192238 Å^3
• 极化表面积: 130.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.29
• LOG S: -2.97
• 极化表面积: 130.56 Å^2
• 可自由旋转的化学键: 5