N-[(1-ethylcyclobutyl)methyl]-4-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]sulfamoyl}benzamide

• ChemBase编号: 404707
• 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](CNC1)O)c1ccc(C(=O)NCC2(CCC2)CC)cc1
• Canonical SMILES: CCC1(CCC1)CNC(=O)c1ccc(cc1)S(=O)(=O)N[C@@H]1CNC[C@H]1O
• InChI: InChI=1S/C18H27N3O4S/c1-2-18(8-3-9-18)12-20-17(23)13-4-6-14(7-5-13)26(24,25)21-15-10-19-11-16(15)22/h4-7,15-16,19,21-22H,2-3,8-12H2,1H3,(H,20,23)/t15-,16-/m1/s1
• InChIKey: VMERWGCJIAVONW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylcyclobutyl)methyl]-4-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]sulfamoyl}benzamide
• IUPAC传统名: N-[(1-ethylcyclobutyl)methyl]-4-{[(3R,4R)-4-hydroxypyrrolidin-3-yl]sulfamoyl}benzamide
• 别名: N-[(1-ethylcyclobutyl)methyl]-4-({[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.952388
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.2758515
• LogD (pH = 7.4): -0.91153383
• Log P: 0.46084946
• 摩尔折射率: 99.0179 cm^3
• 极化性: 39.420677 Å^3
• 极化表面积: 107.53 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: 5
• 质子供体: 4
• Log P: 1.32
• LOG S: -3.11
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 6