1-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-amine

• ChemBase编号: 671941
• 分子式: C17H18N2O
• 平均质量: 266.33762
• 单一同位素质量: 266.14191321
• SMILES: c12oc3c(c1cccc2CN1CC(CC1)N)cccc3
• Canonical SMILES: NC1CCN(C1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C17H18N2O/c18-13-8-9-19(11-13)10-12-4-3-6-15-14-5-1-2-7-16(14)20-17(12)15/h1-7,13H,8-11,18H2
• InChIKey: XQEIQDXCZVRUMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-amine
• IUPAC传统名: 1-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}pyrrolidin-3-amine
• 别名: 1-(dibenzo[b,d]furan-4-ylmethyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.4925737
• LogD (pH = 7.4): -0.3131343
• Log P: 2.243862
• 摩尔折射率: 80.2859 cm^3
• 极化性: 33.910282 Å^3
• 极化表面积: 42.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.75
• 极化表面积: 42.4 Å^2
• 可自由旋转的化学键: 2