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

• ChemBase编号: 530517
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2occc2)C1)C(C)C)C1CCN(C(=O)C)CC1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1ccco1)C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C19H29N3O3/c1-13(2)16-11-22(15-6-8-21(9-7-15)14(3)23)12-17(16)20-19(24)18-5-4-10-25-18/h4-5,10,13,15-17H,6-9,11-12H2,1-3H3,(H,20,24)/t16-,17+/m1/s1
• InChIKey: IXWRKXJLHTUPQK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-isopropylpyrrolidin-3-yl]furan-2-carboxamide
• 别名: N-[(3R*,4S*)-1-(1-acetyl-4-piperidinyl)-4-isopropyl-3-pyrrolidinyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.118352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5788548
• LogD (pH = 7.4): -0.92174804
• Log P: 0.539267
• 摩尔折射率: 96.298 cm^3
• 极化性: 37.110302 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.98
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4