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

• ChemBase编号: 513529
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCc2nc3c([nH]2)ccc(c3C)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)CCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C20H30N4O2/c1-13-5-6-17-20(14(13)2)22-18(21-17)7-8-19(26)24-10-15(9-23(3)4)16(11-24)12-25/h5-6,15-16,25H,7-12H2,1-4H3,(H,21,22)/t15-,16-/m1/s1
• InChIKey: VCEQBHKNLVAMQD-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propanoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 12.599574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0221012
• LogD (pH = 7.4): -0.90363306
• Log P: 0.9289296
• 摩尔折射率: 103.8713 cm^3
• 极化性: 41.055725 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.84
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6