(1S,5R)-3-{2-[4-(dimethylamino)phenyl]acetyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 620737
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3ccc(N(C)C)cc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H29N3O2/c1-4-11-23-18-10-7-16(20(23)25)13-22(14-18)19(24)12-15-5-8-17(9-6-15)21(2)3/h5-6,8-9,16,18H,4,7,10-14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: OUWIMKJNBBEPRR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{2-[4-(dimethylamino)phenyl]acetyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{2-[4-(dimethylamino)phenyl]acetyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[4-(dimethylamino)phenyl]acetyl}-6-propyl-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): 1.902137
• LogD (pH = 7.4): 1.9951233
• Log P: 1.9964476
• 摩尔折射率: 100.2271 cm^3
• 极化性: 38.205837 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.69
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5