(5s,7s)-5-ethyl-7-methyl-2-(pyridin-3-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 212492
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: [C@]12(C(=O)[C@@]3(CN(C(N(C1)C3)c1cnccc1)C2)CC)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cccnc1)C
• InChI: InChI=1S/C16H21N3O/c1-3-16-10-18-8-15(2,14(16)20)9-19(11-16)13(18)12-5-4-6-17-7-12/h4-7,13H,3,8-11H2,1-2H3/t13?,15-,16+
• InChIKey: JDCUCFJPPVRGDY-VHRNVKJDSA-N

名称和登记号

名称

• IUPAC标准名: (5s,7s)-5-ethyl-7-methyl-2-(pyridin-3-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: (1S,5S,7R)-5-ethyl-7-methyl-2-(pyridin-3-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164268402
• PubChem CID: 4965052

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7132347
• LogD (pH = 7.4): 2.133506
• Log P: 2.1426377
• 摩尔折射率: 77.4547 cm^3
• 极化性: 30.620464 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds