(1S,5R)-6-(cyclopropylmethyl)-3-[3-(4-methylphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 403363
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3ccc(cc3)C)C[C@H]1CC2)CC1CC1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C21H28N2O2/c1-15-2-4-16(5-3-15)8-11-20(24)22-13-18-9-10-19(14-22)23(21(18)25)12-17-6-7-17/h2-5,17-19H,6-14H2,1H3/t18-,19+/m0/s1
• InChIKey: FQNRQHOVVUAOMV-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(4-methylphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(4-methylphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[3-(4-methylphenyl)propanoyl]-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): 2.74764
• LogD (pH = 7.4): 2.7476406
• Log P: 2.7476406
• 摩尔折射率: 98.1101 cm^3
• 极化性: 38.10328 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.26
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5