5-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4-ethyl-1,3-thiazol-2-amine

• ChemBase编号: 403686
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(onc4C)C)C[C@@H](C2)CC3)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)N
• InChI: InChI=1S/C19H27N5O2S/c1-4-16-17(27-19(20)21-16)18(25)24-8-13-5-6-14(24)9-23(7-13)10-15-11(2)22-26-12(15)3/h13-14H,4-10H2,1-3H3,(H2,20,21)/t13-,14+/m0/s1
• InChIKey: FYLDNVFIWKDOOB-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.805669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48621005
• LogD (pH = 7.4): 1.1837673
• Log P: 1.5868562
• 摩尔折射率: 106.9817 cm^3
• 极化性: 39.65033 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.52
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4