(3R,4R)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 351247
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H26N2O3/c1-13-10-19(12-17(13,2)21)16(20)14-5-7-18(8-6-14)11-15-4-3-9-22-15/h3-4,9,13-14,21H,5-8,10-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: VFPCLHQRZXEHLF-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-3,4-dimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.369428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9627811
• LogD (pH = 7.4): -0.18900466
• Log P: 0.70640945
• 摩尔折射率: 84.9026 cm^3
• 极化性: 33.0372 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.13
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 3