5-[(dimethylamino)methyl]-N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)furan-2-carboxamide

• ChemBase编号: 651625
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)c1oc(cc1)CN(C)C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NCCc1c(C)n2c3c1cccc3CCC2)C
• InChI: InChI=1S/C22H27N3O2/c1-15-18(19-8-4-6-16-7-5-13-25(15)21(16)19)11-12-23-22(26)20-10-9-17(27-20)14-24(2)3/h4,6,8-10H,5,7,11-14H2,1-3H3,(H,23,26)
• InChIKey: KDDPKEWIEIQWSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.912182
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9330122
• LogD (pH = 7.4): 2.596014
• Log P: 2.9887977
• 摩尔折射率: 109.2553 cm^3
• 极化性: 41.966312 Å^3
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.65
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 6