(1S,6R)-9-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 442292
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2/c22-17-9-15-5-6-16(10-19-17)21(15)18(23)12-20-8-7-13-3-1-2-4-14(13)11-20/h1-4,15-16H,5-12H2,(H,19,22)/t15-,16+/m1/s1
• InChIKey: XVCFFUWUWCDFQL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.418314
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2341703
• LogD (pH = 7.4): 0.30724594
• Log P: 0.55846006
• 摩尔折射率: 88.0258 cm^3
• 极化性: 34.104343 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.86
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2