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

• ChemBase编号: 559437
• 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)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H29N3OS/c1-2-4-18-20-17(13-24-18)19(23)22-11-15-7-8-16(12-22)21(10-15)9-14-5-3-6-14/h13-16H,2-12H2,1H3/t15-,16-/m1/s1
• InChIKey: MLDVHGFMSDJULA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-propyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-propyl-1,3-thiazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(2-propyl-1,3-thiazol-4-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): 0.022294382
• LogD (pH = 7.4): 1.612721
• Log P: 3.2264023
• 摩尔折射率: 97.8493 cm^3
• 极化性: 37.835938 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.91
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5