1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethan-1-one

• ChemBase编号: 557802
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)COc2c(c(ccc2C)C)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)COc1c(C)ccc(c1C)C
• InChI: InChI=1S/C21H32N2O4/c1-15-4-5-16(2)21(17(15)3)27-14-20(25)23-11-18(19(12-23)13-24)10-22-6-8-26-9-7-22/h4-5,18-19,24H,6-14H2,1-3H3/t18-,19-/m1/s1
• InChIKey: IYCABXAATZLKMK-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
• 别名: {(3R*,4R*)-4-(morpholin-4-ylmethyl)-1-[(2,3,6-trimethylphenoxy)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.388409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3431986
• LogD (pH = 7.4): 1.1164151
• Log P: 1.3099769
• 摩尔折射率: 106.2903 cm^3
• 极化性: 40.994865 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.82
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6