4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 539518
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4OS/c1-22-21-23-19(13-27-21)20(26)25-11-14-6-7-17(25)12-24(10-14)18-8-15-4-2-3-5-16(15)9-18/h2-5,13-14,17-18H,6-12H2,1H3,(H,22,23)/t14-,17+/m0/s1
• InChIKey: USFQXHTUNHQFQC-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methyl-1,3-thiazol-2-amine
• 别名: 4-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-N-methyl-1,3-thiazol-2-amine

理论计算性质

Provided by Chembridge

• Log P: 1.77
• LOG S: -3.5
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 109.6522 cm^3
• 极化性: 41.1212 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.20741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17491354
• LogD (pH = 7.4): 1.4388179
• Log P: 3.0029051