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

• ChemBase编号: 549190
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CCC2)c(nns1)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)C(=O)c1snnc1C
• InChI: InChI=1S/C16H22N4O2S/c1-10-14(23-18-17-10)16(22)19-8-12-5-6-13(9-19)20(15(12)21)7-11-3-2-4-11/h11-13H,2-9H2,1H3/t12-,13+/m0/s1
• InChIKey: LWKVSLLSVMQHBQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1066004
• LogD (pH = 7.4): 1.1066011
• Log P: 1.1066011
• 摩尔折射率: 87.6911 cm^3
• 极化性: 33.082928 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.19
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3