(1S,3R)-3-cyclopropanesulfonamido-N-[(dimethyl-1,2-oxazol-4-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 592290
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(C1CC1)N[C@H]1C[C@@H](C(=O)NCc2c(onc2C)C)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NS(=O)(=O)C1CC1)NCc1c(C)noc1C
• InChI: InChI=1S/C15H23N3O4S/c1-9-14(10(2)22-17-9)8-16-15(19)11-3-4-12(7-11)18-23(20,21)13-5-6-13/h11-13,18H,3-8H2,1-2H3,(H,16,19)/t11-,12+/m0/s1
• InChIKey: DMNVDLJWPCHYHA-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-cyclopropanesulfonamido-N-[(dimethyl-1,2-oxazol-4-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-cyclopropanesulfonamido-N-[(dimethyl-1,2-oxazol-4-yl)methyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-[(cyclopropylsulfonyl)amino]-N-[(3,5-dimethyl-4-isoxazolyl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.577014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12754373
• LogD (pH = 7.4): -0.12752678
• Log P: -0.12750064
• 摩尔折射率: 85.5902 cm^3
• 极化性: 33.42962 Å^3
• 极化表面积: 101.3 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: -0.59
• LOG S: -2.5
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5