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

• ChemBase编号: 689192
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3nc(sc3)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C18H25N3O2S/c1-12-19-15(11-24-12)7-17(22)20-9-14-5-6-16(10-20)21(18(14)23)8-13-3-2-4-13/h11,13-14,16H,2-10H2,1H3/t14-,16+/m0/s1
• InChIKey: KFXQCCKGZZUBAT-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 1.4005692
• LogD (pH = 7.4): 1.4019101
• Log P: 1.4019271
• 摩尔折射率: 92.346 cm^3
• 极化性: 35.913383 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: 1.5
• LOG S: -3.02
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4