1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-[5-methyl-2-(propan-2-yl)phenoxy]propan-1-one

• ChemBase编号: 823181
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: N1(C(=O)C(Oc2c(ccc(c2)C)C(C)C)(C)C)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)C(Oc1cc(C)ccc1C(C)C)(C)C
• InChI: InChI=1S/C22H36N2O3/c1-15(2)19-9-8-16(3)10-20(19)27-22(4,5)21(26)24-12-17(11-23(6)7)18(13-24)14-25/h8-10,15,17-18,25H,11-14H2,1-7H3/t17-,18-/m1/s1
• InChIKey: FTGHXJFRDJAWDW-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-methyl-2-[5-methyl-2-(propan-2-yl)phenoxy]propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-isopropyl-5-methylphenoxy)-2-methylpropan-1-one
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[2-(2-isopropyl-5-methylphenoxy)-2-methylpropanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54527175
• LogD (pH = 7.4): 0.9374628
• Log P: 2.748174
• 摩尔折射率: 110.5314 cm^3
• 极化性: 42.93995 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.11
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7