(1S,6R)-9-[(2-phenylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 363930
• 分子式: C20H22N2O
• 平均质量: 306.40148
• 单一同位素质量: 306.17321333
• SMILES: N1(Cc2c(c3ccccc3)cccc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C20H22N2O/c23-20-12-17-10-11-18(13-21-20)22(17)14-16-8-4-5-9-19(16)15-6-2-1-3-7-15/h1-9,17-18H,10-14H2,(H,21,23)/t17-,18+/m1/s1
• InChIKey: DORNQCRDACUVKO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[(2-phenylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[(2-phenylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(biphenyl-2-ylmethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.8067255
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.38376802
• LogD (pH = 7.4): 0.71860915
• Log P: 3.047404
• 摩尔折射率: 92.1522 cm^3
• 极化性: 37.359165 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.19
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3