4-{[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 568188
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3nc(sc3)NC)C[C@H](C1)CC2
• Canonical SMILES: CNc1scc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H27N5OS/c1-12-17(13(2)24-21-12)10-22-6-14-4-5-16(9-22)23(7-14)8-15-11-25-18(19-3)20-15/h11,14,16H,4-10H2,1-3H3,(H,19,20)/t14-,16+/m0/s1
• InChIKey: SRNOHEZRSBOZFR-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.687517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3507923
• LogD (pH = 7.4): 0.37764835
• Log P: 1.6490911
• 摩尔折射率: 102.6213 cm^3
• 极化性: 38.358807 Å^3
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.43
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 5