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

• ChemBase编号: 529592
• 分子式: C23H35N5O2S
• 平均质量: 445.6213
• 单一同位素质量: 445.25114639
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(C2CCCC2)CCC1)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(c1CN1CCCN(CC1)C1CCCC1)ccs2
• InChI: InChI=1S/C23H35N5O2S/c1-17-14-27(15-18(2)30-17)22(29)21-20(28-12-13-31-23(28)24-21)16-25-8-5-9-26(11-10-25)19-6-3-4-7-19/h12-13,17-19H,3-11,14-16H2,1-2H3/t17-,18+
• InChIKey: PYBPOXGYXMCSKU-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,4-diazepane
• IUPAC传统名: 1-cyclopentyl-4-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,4-diazepane
• 别名: 5-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]-6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2272009
• LogD (pH = 7.4): -0.12164987
• Log P: 2.2149222
• 摩尔折射率: 135.6732 cm^3
• 极化性: 47.692585 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.58
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4