1-cyclopropyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 339727
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(C(=O)N[C@H]2C[C@H](N(Cc3cocc3)C2)C(=O)NCC)ccc1)C1CC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cocc1)NC(=O)c1cccn1C1CC1
• InChI: InChI=1S/C20H26N4O3/c1-2-21-19(25)18-10-15(12-23(18)11-14-7-9-27-13-14)22-20(26)17-4-3-8-24(17)16-5-6-16/h3-4,7-9,13,15-16,18H,2,5-6,10-12H2,1H3,(H,21,25)(H,22,26)/t15-,18-/m0/s1
• InChIKey: LXYSQWOYZFQHFH-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]pyrrole-2-carboxamide
• 别名: (4S)-4-{[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]amino}-N-ethyl-1-(3-furylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.852423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2609219
• LogD (pH = 7.4): 1.0057017
• Log P: 1.031734
• 摩尔折射率: 101.7864 cm^3
• 极化性: 38.80843 Å^3
• 极化表面积: 79.51 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: 2
• Log P: -0.42
• LOG S: -2.85
• 极化表面积: 79.51 Å^2
• 可自由旋转的化学键: 7