1-{3-[({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)amino]propyl}pyrrolidin-2-one

• ChemBase编号: 558585
• 分子式: C20H29N5O3S
• 平均质量: 419.54096
• 单一同位素质量: 419.19911081
• SMILES: c1(nc2n(c1CNCCCN1C(=O)CCC1)ccs2)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1CNCCCN1CCCC1=O)ccs2
• InChI: InChI=1S/C20H29N5O3S/c1-14-12-24(13-15(2)28-14)19(27)18-16(25-9-10-29-20(25)22-18)11-21-6-4-8-23-7-3-5-17(23)26/h9-10,14-15,21H,3-8,11-13H2,1-2H3/t14-,15+
• InChIKey: QTERKRJTTORBBN-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)amino]propyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)amino]propyl}pyrrolidin-2-one
• 别名: 1-(3-{[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]amino}propyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.657034
• LogD (pH = 7.4): -0.9656291
• Log P: 0.10259461
• 摩尔折射率: 123.1008 cm^3
• 极化性: 42.634743 Å^3
• 极化表面积: 79.18 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: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.82
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7