1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethan-1-one

• ChemBase编号: 693227
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)Cc2cc(OC)ccc2)C1)C(C)C)N(C)C
• Canonical SMILES: COc1cccc(c1)CC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C18H29N3O4S/c1-13(2)16-11-21(12-17(16)19-26(23,24)20(3)4)18(22)10-14-7-6-8-15(9-14)25-5/h6-9,13,16-17,19H,10-12H2,1-5H3/t16-,17+/m0/s1
• InChIKey: SATSPBDFRRCNTI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-[(dimethylsulfamoyl)amino]-4-isopropylpyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
• 别名: N'-{(3S*,4R*)-4-isopropyl-1-[(3-methoxyphenyl)acetyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.651193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7610406
• LogD (pH = 7.4): 0.76082915
• Log P: 0.76104486
• 摩尔折射率: 101.1397 cm^3
• 极化性: 40.442234 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.23
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5