(1S,5R)-3-(3-chlorobenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 443383
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(Cl)ccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H23ClN2O2/c20-16-6-2-5-14(9-16)18(23)21-11-15-7-8-17(12-21)22(19(15)24)10-13-3-1-4-13/h2,5-6,9,13,15,17H,1,3-4,7-8,10-12H2/t15-,17+/m0/s1
• InChIKey: QPZWSACKGZYTNB-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-chlorobenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-chlorobenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-chlorobenzoyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Log P: 2.8580985
• 摩尔折射率: 93.8223 cm^3
• 极化性: 36.166443 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): 2.8580978
• LogD (pH = 7.4): 2.8580985

Provided by Chembridge

• Log P: 2.41
• LOG S: -3.79
• 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