(1S,6R)-3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 615019
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C20H27N3O4/c1-26-17-7-13-5-6-22(10-14(13)8-18(17)27-2)20(25)12-23-11-16-4-3-15(21-16)9-19(23)24/h7-8,15-16,21H,3-6,9-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: QLVXYLLDKVMWLN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 19.426073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1258883
• LogD (pH = 7.4): -2.3052557
• Log P: 0.08374567
• 摩尔折射率: 100.5542 cm^3
• 极化性: 39.240948 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.9
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4