N-(cyclopropylmethyl)-2-(2-hydroxyacetyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 446618
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S(=O)(=O)(N(CC1CC1)CCC)c1cc2c(CN(C(=O)CO)CC2)cc1
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)CO)CC1CC1
• InChI: InChI=1S/C18H26N2O4S/c1-2-8-20(11-14-3-4-14)25(23,24)17-6-5-16-12-19(18(22)13-21)9-7-15(16)10-17/h5-6,10,14,21H,2-4,7-9,11-13H2,1H3
• InChIKey: LLKACILDNQJBRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-(2-hydroxyacetyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-(2-hydroxyacetyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-(cyclopropylmethyl)-2-glycoloyl-N-propyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 13.631211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0774679
• LogD (pH = 7.4): 1.0774677
• Log P: 1.0774679
• 摩尔折射率: 97.0496 cm^3
• 极化性: 38.095848 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.55
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6