N-[(1S,2R)-2-[(1-methylpiperidin-4-yl)amino]cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

• ChemBase编号: 451561
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](NC2CCN(CC2)C)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CN1CCC(CC1)N[C@@H]1CC[C@@H]1NS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H27N3O4S/c1-21-8-6-13(7-9-21)19-15-3-4-16(15)20-26(22,23)14-2-5-17-18(12-14)25-11-10-24-17/h2,5,12-13,15-16,19-20H,3-4,6-11H2,1H3/t15-,16+/m1/s1
• InChIKey: HSANKSRFIOHILJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(1-methylpiperidin-4-yl)amino]cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• IUPAC传统名: N-[(1S,2R)-2-[(1-methylpiperidin-4-yl)amino]cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• 别名: N-{(1S*,2R*)-2-[(1-methyl-4-piperidinyl)amino]cyclobutyl}-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.321956
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3778744
• LogD (pH = 7.4): -1.7798717
• Log P: 0.21418221
• 摩尔折射率: 99.1269 cm^3
• 极化性: 39.94641 Å^3
• 极化表面积: 79.9 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: 6
• 质子供体: 2
• Log P: 1.92
• LOG S: -2.61
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4