1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 466195
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(N1CCOCC(C1)(O)CN1CCCC1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H31N3O3/c25-20(14-23-10-7-18-5-1-2-6-19(18)13-23)24-11-12-27-17-21(26,16-24)15-22-8-3-4-9-22/h1-2,5-6,26H,3-4,7-17H2
• InChIKey: SHHUZGFVHZYAIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
• 别名: 4-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.264519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0643244
• LogD (pH = 7.4): -1.2355986
• Log P: 0.57229924
• 摩尔折射率: 106.0972 cm^3
• 极化性: 41.258247 Å^3
• 极化表面积: 56.25 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: 2.3
• LOG S: -3.35
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4