(1R,5R)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 600687
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N2C[C@@H]3C(=O)N[C@@H](C2)CCC3)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1C[C@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C19H22N2O3/c1-11-6-7-15-12(2)17(24-16(15)8-11)19(23)21-9-13-4-3-5-14(10-21)20-18(13)22/h6-8,13-14H,3-5,9-10H2,1-2H3,(H,20,22)/t13-,14-/m1/s1
• InChIKey: SNTSRZSTDDKDSF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1R,5R)-3-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 13.945591
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3557677
• LogD (pH = 7.4): 2.3557677
• Log P: 2.355768
• 摩尔折射率: 90.9798 cm^3
• 极化性: 35.555294 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.14
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 1