(1S,5R)-3-[2-(2-methylphenyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 387652
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3c(C)cccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)Cc1ccccc1C
• InChI: InChI=1S/C20H23N3O2S/c1-14-4-2-3-5-15(14)8-19(24)22-9-16-6-7-18(11-22)23(20(16)25)10-17-12-26-13-21-17/h2-5,12-13,16,18H,6-11H2,1H3/t16-,18+/m0/s1
• InChIKey: VXFAICIWCFDEHY-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-methylphenyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-methylphenyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-methylphenyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9870889
• LogD (pH = 7.4): 1.9872308
• Log P: 1.9872326
• 摩尔折射率: 100.8659 cm^3
• 极化性: 38.84738 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.21
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4