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

• ChemBase编号: 342373
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCC(=O)c1ccc(cc1)C)CC1CC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)CCCN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C22H30N2O2/c1-16-4-8-18(9-5-16)21(25)3-2-12-23-14-19-10-11-20(15-23)24(22(19)26)13-17-6-7-17/h4-5,8-9,17,19-20H,2-3,6-7,10-15H2,1H3/t19-,20+/m0/s1
• InChIKey: JXPLJOVEUVEHCF-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.48609
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51723874
• LogD (pH = 7.4): 2.2830782
• Log P: 2.9997342
• 摩尔折射率: 103.8721 cm^3
• 极化性: 40.318554 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7