(1S,5R)-6-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 651039
• 分子式: C23H34N4O2S
• 平均质量: 430.60666
• 单一同位素质量: 430.24024735
• SMILES: c1(c(n2c(n1)scc2)CN1[C@H]2C[C@@](C1)(CC(C2)(C)C)C)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(c1CN1C[C@@]3(C[C@H]1CC(C3)(C)C)C)ccs2
• InChI: InChI=1S/C23H34N4O2S/c1-15-10-25(11-16(2)29-15)20(28)19-18(27-6-7-30-21(27)24-19)12-26-14-23(5)9-17(26)8-22(3,4)13-23/h6-7,15-17H,8-14H2,1-5H3/t15-,16+,17-,23-/m1/s1
• InChIKey: IFIOJAIGUMFCMJ-BMCPXHGSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: 6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-5-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36909857
• LogD (pH = 7.4): 2.1336567
• Log P: 3.1643498
• 摩尔折射率: 130.9195 cm^3
• 极化性: 46.16369 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.03
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3