(1R,5R)-6-(cyclobutylmethyl)-3-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 502944
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)C
• InChI: InChI=1S/C19H29N3OS/c1-3-17-18(24-13(2)20-17)19(23)22-11-15-7-8-16(12-22)21(10-15)9-14-5-4-6-14/h14-16H,3-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: LULKKJJHCMQCFC-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38124135
• LogD (pH = 7.4): 1.3173038
• Log P: 2.659793
• 摩尔折射率: 97.9959 cm^3
• 极化性: 37.75734 Å^3
• 极化表面积: 36.44 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: 2.48
• LOG S: -3.85
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4