(1S,5R)-6-(cyclopropylmethyl)-3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 456806
• 分子式: C17H28N4S
• 平均质量: 320.49602
• 单一同位素质量: 320.20346792
• SMILES: c1(c(nns1)C(C)C)CN1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CC(c1nnsc1CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C17H28N4S/c1-12(2)17-16(22-19-18-17)11-20-7-14-5-6-15(10-20)21(9-14)8-13-3-4-13/h12-15H,3-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: SFBKPHJTVLFWNB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4372037
• LogD (pH = 7.4): 1.7427355
• Log P: 3.208495
• 摩尔折射率: 92.2892 cm^3
• 极化性: 35.659676 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.01
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5