5-{[(3R,4S)-3-cyclobutaneamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 864174
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(oc(cc1)CN1C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1C[C@@H]([C@H](C1)NC(=O)C1CCC1)C(C)C
• InChI: InChI=1S/C19H29N3O3/c1-12(2)15-10-22(9-14-7-8-17(25-14)19(24)20-3)11-16(15)21-18(23)13-5-4-6-13/h7-8,12-13,15-16H,4-6,9-11H2,1-3H3,(H,20,24)(H,21,23)/t15-,16+/m1/s1
• InChIKey: PNCVFVPYLJQZSC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4S)-3-cyclobutaneamido-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[(3R,4S)-3-cyclobutaneamido-4-isopropylpyrrolidin-1-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-({(3R*,4S*)-3-[(cyclobutylcarbonyl)amino]-4-isopropyl-1-pyrrolidinyl}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.783854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7422414
• LogD (pH = 7.4): 0.9425947
• Log P: 1.3745476
• 摩尔折射率: 96.3706 cm^3
• 极化性: 37.10677 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.45
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6