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

• ChemBase编号: 730958
• 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(=O)CCCCc3ccccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)CCCCc1ccccc1
• InChI: InChI=1S/C22H30N2O2/c25-21(9-5-4-8-17-6-2-1-3-7-17)23-15-19-12-13-20(16-23)24(22(19)26)14-18-10-11-18/h1-3,6-7,18-20H,4-5,8-16H2/t19-,20+/m0/s1
• InChIKey: RJYZSZCZFATOQC-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(5-phenylpentanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(5-phenylpentanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(5-phenylpentanoyl)-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): 3.1233556
• LogD (pH = 7.4): 3.1233566
• Log P: 3.1233566
• 摩尔折射率: 102.2709 cm^3
• 极化性: 39.947163 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: 2
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.71
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7