2-methyl-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-5-(propan-2-yl)furan-3-carboxamide

• ChemBase编号: 635032
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(cc(oc1C)C(C)C)C(=O)N[C@@H]1[C@H](CN(C1)CC(=O)NC)C(C)C
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)NC(=O)c1cc(oc1C)C(C)C)C(C)C
• InChI: InChI=1S/C19H31N3O3/c1-11(2)15-8-22(10-18(23)20-6)9-16(15)21-19(24)14-7-17(12(3)4)25-13(14)5/h7,11-12,15-16H,8-10H2,1-6H3,(H,20,23)(H,21,24)/t15-,16+/m1/s1
• InChIKey: MGFZYPWLIDDYNI-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.517788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.125195
• LogD (pH = 7.4): 1.3461819
• Log P: 1.5469
• 摩尔折射率: 98.7967 cm^3
• 极化性: 37.67889 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: 2.92
• LOG S: -4.24
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6