1-{4-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 864193
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N1CC[C@@]2([C@H](C1)CCCC2)O)N(C)C
• InChI: InChI=1S/C20H31N5O2/c1-14(26)24-10-7-16-17(13-24)21-19(23(2)3)22-18(16)25-11-9-20(27)8-5-4-6-15(20)12-25/h15,27H,4-13H2,1-3H3/t15-,20-/m0/s1
• InChIKey: IUCOOVOVILXQJT-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: (4aS*,8aS*)-2-[7-acetyl-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.470352
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.90358305
• LogD (pH = 7.4): 1.3978206
• Log P: 1.4100432
• 摩尔折射率: 107.542 cm^3
• 极化性: 39.933468 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.66
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 2