1-{[(3R,4R)-4-(hydroxymethyl)-1-(2-methoxy-3-methylbenzoyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

• ChemBase编号: 776523
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)c2c(c(ccc2)C)OC)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)c1cccc(c1OC)C
• InChI: InChI=1S/C20H30N2O4/c1-14-4-3-5-18(19(14)26-2)20(25)22-11-15(16(12-22)13-23)10-21-8-6-17(24)7-9-21/h3-5,15-17,23-24H,6-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: CHVJHOAPWLFFFZ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.981168
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0801759
• LogD (pH = 7.4): -1.4005765
• Log P: -7.0616766E-4
• 摩尔折射率: 102.0293 cm^3
• 极化性: 39.022743 Å^3
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.77
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 5