(5s,7s)-5,7-dimethyl-2-[4-(propan-2-yloxy)phenyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase编号: 188696
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)c1ccc(OC(C)C)cc1)C2)C)O)C
• Canonical SMILES: CC(Oc1ccc(cc1)C1N2C[C@]3(CN1C[C@@](C2)(C3O)C)C)C
• InChI: InChI=1S/C19H28N2O2/c1-13(2)23-15-7-5-14(6-8-15)16-20-9-18(3)10-21(16)12-19(4,11-20)17(18)22/h5-8,13,16-17,22H,9-12H2,1-4H3/t16?,17?,18-,19+
• InChIKey: NKRMFNJGZRZSIY-YHFFBGSDSA-N

名称和登记号

名称

• IUPAC标准名: (5s,7s)-5,7-dimethyl-2-[4-(propan-2-yloxy)phenyl]-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC传统名: (5s,7s)-2-(4-isopropoxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

登记号

• PubChem SID: 164244606
• PubChem CID: 752715

理论计算性质

• Acid pKa: 14.169678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1776483
• LogD (pH = 7.4): 2.6026053
• Log P: 2.6118987
• 摩尔折射率: 91.2577 cm^3
• 极化性: 36.42877 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3
• 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