2-[4-(pyrimidin-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}acetamide

• ChemBase编号: 413147
• 分子式: C32H34N4O2
• 平均质量: 506.63796
• 单一同位素质量: 506.26817635
• SMILES: C12(C3C=CC2CC3CNC(=O)COc2c(cc(c3ncccn3)cc2)CN2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCc2c(C1)cccc2)c1ncccn1)NCC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C32H34N4O2/c37-30(35-18-25-17-27-7-8-28(25)32(27)11-12-32)21-38-29-9-6-23(31-33-13-3-14-34-31)16-26(29)20-36-15-10-22-4-1-2-5-24(22)19-36/h1-9,13-14,16,25,27-28H,10-12,15,17-21H2,(H,35,37)
• InChIKey: RUPYITJXLXNRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyrimidin-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}acetamide
• IUPAC传统名: 2-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-(pyrimidin-2-yl)phenoxy]-N-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-6-ylmethyl}acetamide
• 别名: 2-[2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-4-(2-pyrimidinyl)phenoxy]-N-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.969663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.254227
• LogD (pH = 7.4): 3.9819574
• Log P: 4.4991474
• 摩尔折射率: 160.6421 cm^3
• 极化性: 58.062744 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.31
• LOG S: -6.25
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8