1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(naphthalen-1-yl)butane-1,4-dione

• ChemBase编号: 824664
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)CCC(=O)c2c3c(ccc2)cccc3)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C22H28N2O3/c1-23(2)12-17-13-24(14-18(17)15-25)22(27)11-10-21(26)20-9-5-7-16-6-3-4-8-19(16)20/h3-9,17-18,25H,10-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: KCNZDKRBPGURHW-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]-4-(naphthalen-1-yl)butane-1,4-dione
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(naphthalen-1-yl)butane-1,4-dione
• 别名: 4-[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-1-(1-naphthyl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 14.666547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8513011
• LogD (pH = 7.4): -0.103488706
• Log P: 1.0398883
• 摩尔折射率: 107.2907 cm^3
• 极化性: 42.625317 Å^3
• 极化表面积: 60.85 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: 1.6
• LOG S: -3.25
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7