(5'r,7's)-6'-hydroxy-5',7'-dimethyl-1,2-dihydro-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.13,7]decane]-2-one

• ChemBase编号: 182213
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: [C@@]12(N3C[C@]4(C([C@](CN1C4)(C3)C)O)C)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1Nc2c([C@@]31N1C[C@]4(CN3C[C@@](C1)(C4O)C)C)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-15-7-19-9-16(2,13(15)21)10-20(8-15)17(19)11-5-3-4-6-12(11)18-14(17)22/h3-6,13,21H,7-10H2,1-2H3,(H,18,22)/t13?,15-,16+,17-
• InChIKey: LQVISEVAOZSCMX-GBEQRKFJSA-N

名称和登记号

名称

• IUPAC标准名: (5'r,7's)-6'-hydroxy-5',7'-dimethyl-1,2-dihydro-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.1^3,^7]decane]-2-one
• IUPAC传统名: (5'r,7's)-6'-hydroxy-5',7'-dimethyl-1H-1',3'-diazaspiro[indole-3,2'-tricyclo[3.3.1.1^3,^7]decane]-2-one

登记号

• PubChem SID: 164238123
• PubChem CID: 927944

理论计算性质

• Acid pKa: 11.907504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4499806
• LogD (pH = 7.4): 1.4735892
• Log P: 1.4739116
• 摩尔折射率: 84.1888 cm^3
• 极化性: 32.532116 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Stereoisomers (2:1)
• 分类: Derivatives & analogs of Natural Compounds