2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 424674
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H32N4O2S/c1-14-18(26-15(2)20-14)9-19(25)23-11-16(17(12-23)13-24)10-22-6-4-5-21(3)7-8-22/h16-17,24H,4-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: NEKQQRJUYUZZPG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3823037
• LogD (pH = 7.4): -2.8401601
• Log P: -0.7416041
• 摩尔折射率: 105.7922 cm^3
• 极化性: 40.840828 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.17
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5