[(3R,4R)-4-[(dimethylamino)methyl]-1-[5-(1H-indol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 726446
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2oc(Cn3ccc4c3cccc4)cc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(o1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C22H27N3O3/c1-23(2)11-17-12-25(13-18(17)15-26)22(27)21-8-7-19(28-21)14-24-10-9-16-5-3-4-6-20(16)24/h3-10,17-18,26H,11-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: GBRXUFZANSGWIJ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[5-(1H-indol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[5-(indol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[5-(1H-indol-1-ylmethyl)-2-furoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9407997
• LogD (pH = 7.4): -0.45806056
• Log P: 1.352643
• 摩尔折射率: 109.6648 cm^3
• 极化性: 42.7383 Å^3
• 极化表面积: 61.85 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: 1
• Log P: 1.39
• LOG S: -3.17
• 极化表面积: 61.85 Å^2
• 可自由旋转的化学键: 6