3-methoxy-1-(6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 727435
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S(=O)(=O)(N1[C@@H](COC)CCC1)c1cc2c(CN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)N1CCC[C@@H]1COC
• InChI: InChI=1S/C19H28N2O5S/c1-25-11-8-19(22)20-10-7-15-12-18(6-5-16(15)13-20)27(23,24)21-9-3-4-17(21)14-26-2/h5-6,12,17H,3-4,7-11,13-14H2,1-2H3/t17-/m1/s1
• InChIKey: HXKLYPNAZMHKSF-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-(6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-methoxy-1-{6-[(2R)-2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl}propan-1-one
• 别名: 6-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-2-(3-methoxypropanoyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7162885
• LogD (pH = 7.4): 0.71628857
• Log P: 0.71628857
• 摩尔折射率: 103.5403 cm^3
• 极化性: 40.722206 Å^3

Provided by Chembridge

• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.88