1-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 721203
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(C(=O)C2N(Cc3c(C2)cccc3)C)CC2(N(CC1)C)CCNCC2
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C20H30N4O/c1-22-14-17-6-4-3-5-16(17)13-18(22)19(25)24-12-11-23(2)20(15-24)7-9-21-10-8-20/h3-6,18,21H,7-15H2,1-2H3
• InChIKey: ZANNQFAEUFNBSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1-methyl-4-(2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)-1,4,9-triazaspiro[5.5]undecane
• 别名: 1-methyl-4-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6225076
• LogD (pH = 7.4): -1.9279261
• Log P: 0.69952667
• 摩尔折射率: 101.4519 cm^3
• 极化性: 39.716507 Å^3
• 极化表面积: 38.82 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.27
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 1