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

• ChemBase编号: 461671
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1(c(nc2c1cccc2)CC)CCC(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCn1c(CC)nc2c1cccc2
• InChI: InChI=1S/C20H30N4O2/c1-4-19-21-17-7-5-6-8-18(17)24(19)10-9-20(26)23-12-15(11-22(2)3)16(13-23)14-25/h5-8,15-16,25H,4,9-14H2,1-3H3/t15-,16-/m1/s1
• InChIKey: YJPDKQNQTJUZPN-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1761096
• LogD (pH = 7.4): -1.1122297
• Log P: 0.7164321
• 摩尔折射率: 103.2032 cm^3
• 极化性: 41.13408 Å^3
• 极化表面积: 61.6 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: 1.3
• LOG S: -2.92
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7