(1S,5R)-6-(cyclopropylmethyl)-3-[4-(thiophen-2-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 823461
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCc3sccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)CCCc1cccs1
• InChI: InChI=1S/C19H26N2O2S/c22-18(5-1-3-17-4-2-10-24-17)20-12-15-8-9-16(13-20)21(19(15)23)11-14-6-7-14/h2,4,10,14-16H,1,3,5-9,11-13H2/t15-,16+/m0/s1
• InChIKey: PDWJGGUEHVUMLK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[4-(thiophen-2-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[4-(thiophen-2-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[4-(2-thienyl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5916686
• LogD (pH = 7.4): 2.5916693
• Log P: 2.5916693
• 摩尔折射率: 94.7138 cm^3
• 极化性: 36.84692 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.98
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6