(1S,5R)-6-propyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 687404
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(=O)c2sc3c(c2)CCCC3)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C19H26N2O2S/c1-2-9-21-15-8-7-14(18(21)22)11-20(12-15)19(23)17-10-13-5-3-4-6-16(13)24-17/h10,14-15H,2-9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: JZOKMZKLJCRRAY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-propyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-propyl-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-propyl-3-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Log P: 3.4058135
• 摩尔折射率: 96.0573 cm^3
• 极化性: 36.49101 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.405813
• LogD (pH = 7.4): 3.4058132

Provided by Chembridge

• Log P: 3.22
• LOG S: -4.48
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0