[2-(7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]urea

• ChemBase编号: 620982
• 分子式: C18H26N4O5S
• 平均质量: 410.48784
• 单一同位素质量: 410.16239095
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)CNC(=O)N)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)CNC(=O)N
• InChI: InChI=1S/C18H26N4O5S/c1-27-12-15-3-2-7-22(15)28(25,26)16-5-4-13-6-8-21(11-14(13)9-16)17(23)10-20-18(19)24/h4-5,9,15H,2-3,6-8,10-12H2,1H3,(H3,19,20,24)
• InChIKey: SPILAZQPQIQCGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]urea
• IUPAC传统名: 2-{7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl}-2-oxoethylurea
• 别名: N-{2-[7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-3,4-dihydroisoquinolin-2(1H)-yl]-2-oxoethyl}urea

理论计算性质

JChem

• Acid pKa: 14.011242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.78543144
• LogD (pH = 7.4): -0.7854315
• Log P: -0.78543144
• 摩尔折射率: 103.8677 cm^3
• 极化性: 40.592964 Å^3
• 极化表面积: 122.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -3.21
• 极化表面积: 122.04 Å^2
• 可自由旋转的化学键: 5