(1S,5R)-3-[2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 614805
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C20H24N4O2/c1-22-15-9-8-14(20(22)26)10-23(11-15)18(25)12-24-17-5-3-2-4-16(17)21-19(24)13-6-7-13/h2-5,13-15H,6-12H2,1H3/t14-,15+/m0/s1
• InChIKey: WZMIKRUBHYTFCB-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-cyclopropyl-1,3-benzodiazol-1-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-cyclopropyl-1H-benzimidazol-1-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8143982
• LogD (pH = 7.4): 1.2516434
• Log P: 1.2621036
• 摩尔折射率: 96.95 cm^3
• 极化性: 38.73182 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.24
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3