({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[5-(morpholin-4-yl)pentyl]amine

• ChemBase编号: 779339
• 分子式: C22H35N5O3S
• 平均质量: 449.61
• 单一同位素质量: 449.24606101
• SMILES: c1(nc2n(c1CNCCCCCN1CCOCC1)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(c1CNCCCCCN1CCOCC1)ccs2
• InChI: InChI=1S/C22H35N5O3S/c1-17-15-26(16-18(2)30-17)21(28)20-19(27-10-13-31-22(27)24-20)14-23-6-4-3-5-7-25-8-11-29-12-9-25/h10,13,17-18,23H,3-9,11-12,14-16H2,1-2H3/t17-,18+
• InChIKey: RLJTUSPPQGODCM-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[5-(morpholin-4-yl)pentyl]amine
• IUPAC传统名: ({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)[5-(morpholin-4-yl)pentyl]amine
• 别名: N-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-5-(4-morpholinyl)-1-pentanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7253602
• LogD (pH = 7.4): -0.40577748
• Log P: 1.3921282
• 摩尔折射率: 134.2544 cm^3
• 极化性: 47.29138 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.97
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 9