1-{[(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 554106
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCC(CC2)O)oc2c(c1C)ccc(c2)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C22H30N2O4/c1-14-3-4-19-15(2)21(28-20(19)9-14)22(27)24-11-16(17(12-24)13-25)10-23-7-5-18(26)6-8-23/h3-4,9,16-18,25-26H,5-8,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: KFTSPKNESLRQHC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-{[(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol
• 别名: 1-{[(3R*,4R*)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.295931
• LogD (pH = 7.4): -0.59944254
• Log P: 0.749511
• 摩尔折射率: 109.3259 cm^3
• 极化性: 42.637356 Å^3
• 极化表面积: 77.15 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: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -3.17
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4