9-methyl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase编号: 647961
• 分子式: C22H22N2O
• 平均质量: 330.42288
• 单一同位素质量: 330.17321333
• SMILES: n1(c2c(c3c1ccc(c3)c1c3c(CNCC3)ccc1)CCCC2=O)C
• Canonical SMILES: O=C1CCCc2c1n(C)c1c2cc(cc1)c1cccc2c1CCNC2
• InChI: InChI=1S/C22H22N2O/c1-24-20-9-8-14(12-19(20)18-6-3-7-21(25)22(18)24)16-5-2-4-15-13-23-11-10-17(15)16/h2,4-5,8-9,12,23H,3,6-7,10-11,13H2,1H3
• InChIKey: XLEBXBNBYZKOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methyl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC传统名: 9-methyl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)-3,4-dihydro-2H-carbazol-1-one
• 别名: 9-methyl-6-(1,2,3,4-tetrahydroisoquinolin-5-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-one

理论计算性质

JChem

• Acid pKa: 17.080648
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.60641116
• LogD (pH = 7.4): 1.7521465
• Log P: 3.7690265
• 摩尔折射率: 101.8812 cm^3
• 极化性: 41.32238 Å^3
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.6
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 1