2-(2-hydroxyethyl)-8-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 451647
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CN2CCc3c(C2)cccc3)CCC1=O
• InChI: InChI=1S/C22H31N3O3/c26-13-12-25-17-22(9-6-20(25)27)8-3-10-24(16-22)21(28)15-23-11-7-18-4-1-2-5-19(18)14-23/h1-2,4-5,26H,3,6-17H2
• InChIKey: SWPNSGQSHBBHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2244443
• LogD (pH = 7.4): 0.23173805
• Log P: 0.4232727
• 摩尔折射率: 108.9109 cm^3
• 极化性: 42.092693 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.35
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4