3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(2-methoxy-6-methylphenyl)benzamide

• ChemBase编号: 571558
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N(C(=O)c1cc(CN2C[C@@H]3N[C@H](C2)CC3)ccc1)c1c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1NC(=O)c1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N2)C
• InChI: InChI=1S/C22H27N3O2/c1-15-5-3-8-20(27-2)21(15)24-22(26)17-7-4-6-16(11-17)12-25-13-18-9-10-19(14-25)23-18/h3-8,11,18-19,23H,9-10,12-14H2,1-2H3,(H,24,26)/t18-,19+
• InChIKey: NHBQCRNQOIQFCZ-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(2-methoxy-6-methylphenyl)benzamide
• IUPAC传统名: 3-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-ylmethyl]-N-(2-methoxy-6-methylphenyl)benzamide
• 别名: 3-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylmethyl]-N-(2-methoxy-6-methylphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.7591915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12128877
• LogD (pH = 7.4): 0.67961997
• Log P: 3.3516808
• 摩尔折射率: 109.2754 cm^3
• 极化性: 41.71002 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.6
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5