(1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 507923
• 分子式: C19H28N2OS
• 平均质量: 332.50342
• 单一同位素质量: 332.19223453
• SMILES: C1(=O)N[C@@H]2CN(C[C@H]1CCC2)Cc1sc(cc1)C1CCCCC1
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C19H28N2OS/c22-19-15-7-4-8-16(20-19)12-21(11-15)13-17-9-10-18(23-17)14-5-2-1-3-6-14/h9-10,14-16H,1-8,11-13H2,(H,20,22)/t15-,16+/m1/s1
• InChIKey: LUQWSUOPMJSIHP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[(5-cyclohexylthiophen-2-yl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(5-cyclohexyl-2-thienyl)methyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.292487
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.85423964
• LogD (pH = 7.4): 2.4491541
• Log P: 4.053515
• 摩尔折射率: 94.7923 cm^3
• 极化性: 37.06721 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.43
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3