N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 663086
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC1CC2(OCC1)CCOCC2)C
• Canonical SMILES: Cc1c(CCNC2CCOC3(C2)CCOCC3)c2c3n1CCCc3ccc2
• InChI: InChI=1S/C23H32N2O2/c1-17-20(21-6-2-4-18-5-3-12-25(17)22(18)21)7-11-24-19-8-13-27-23(16-19)9-14-26-15-10-23/h2,4,6,19,24H,3,5,7-16H2,1H3
• InChIKey: MADDXIIKLQTOEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.56075925
• LogD (pH = 7.4): -0.16235057
• Log P: 2.6728532
• 摩尔折射率: 109.9451 cm^3
• 极化性: 43.588104 Å^3
• 极化表面积: 35.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.71
• 极化表面积: 35.42 Å^2
• 可自由旋转的化学键: 4