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

• ChemBase编号: 702250
• 分子式: C23H35N5OS
• 平均质量: 429.6219
• 单一同位素质量: 429.25623177
• SMILES: c1(c(n2c(n1)scc2)CN1[C@H]2C[C@@](C1)(CC(C2)(C)C)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CN1C[C@@]3(C[C@H]1CC(C3)(C)C)C)ccs2
• InChI: InChI=1S/C23H35N5OS/c1-22(2)12-17-13-23(3,15-22)16-27(17)14-18-19(24-21-28(18)10-11-30-21)20(29)26-7-5-6-25(4)8-9-26/h10-11,17H,5-9,12-16H2,1-4H3/t17-,23-/m1/s1
• InChIKey: UCIXOCQSQOUVEO-UZUQRXQVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-6-{[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: 6-[(4-methyl-1,4-diazepan-1-yl)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): -2.4527016
• LogD (pH = 7.4): 0.99277526
• Log P: 2.4567795
• 摩尔折射率: 133.9229 cm^3
• 极化性: 46.98633 Å^3
• 极化表面积: 44.09 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: 3.2
• LOG S: -2.91
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3