(5s,7s)-2-(7-methoxy-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase编号: 222624
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@@](CN2C4)(C3)C)C)c[nH]c2c1cccc2OC
• Canonical SMILES: COc1cccc2c1[nH]cc2C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C)C
• InChI: InChI=1S/C19H23N3O2/c1-18-8-21-10-19(2,17(18)23)11-22(9-18)16(21)13-7-20-15-12(13)5-4-6-14(15)24-3/h4-7,16,20H,8-11H2,1-3H3/t16?,18-,19+
• InChIKey: BNQCORCRSVJTLJ-JLYLLQBASA-N

名称和登记号

名称

• IUPAC标准名: (5s,7s)-2-(7-methoxy-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC传统名: (1r,5S,7R)-2-(7-methoxy-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

登记号

• PubChem SID: 164278534
• PubChem CID: 39378304

理论计算性质

• Acid pKa: 14.900566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0532756
• LogD (pH = 7.4): 2.8284702
• Log P: 2.8568323
• 摩尔折射率: 92.5603 cm^3
• 极化性: 37.415 Å^3
• 极化表面积: 48.57 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

• 分类: Derivatives & analogs of Natural Compounds