2-amino-1-(7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-methylpropan-1-one

• ChemBase编号: 532789
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: S(=O)(=O)(N1C(COC)CCC1)c1cc2CN(C(=O)C(N)(C)C)CCc2cc1
• Canonical SMILES: COCC1CCCN1S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C(N)(C)C
• InChI: InChI=1S/C19H29N3O4S/c1-19(2,20)18(23)21-10-8-14-6-7-17(11-15(14)12-21)27(24,25)22-9-4-5-16(22)13-26-3/h6-7,11,16H,4-5,8-10,12-13,20H2,1-3H3
• InChIKey: INRFBZDFEJTRFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-(7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-{7-[2-(methoxymethyl)pyrrolidin-1-ylsulfonyl]-3,4-dihydro-1H-isoquinolin-2-yl}-2-methylpropan-1-one
• 别名: 1-[7-{[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}-3,4-dihydroisoquinolin-2(1H)-yl]-2-methyl-1-oxopropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0495896
• LogD (pH = 7.4): -0.5219606
• Log P: 0.73079765
• 摩尔折射率: 104.9544 cm^3
• 极化性: 41.530872 Å^3
• 极化表面积: 92.94 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: 0.92
• LOG S: -2.87
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4