N-[(3S,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 727045
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C17H29N3O3S/c1-7-20-12(4)8-14(13(20)5)17(21)19-9-15(11(2)3)16(10-19)18-24(6,22)23/h8,11,15-16,18H,7,9-10H2,1-6H3/t15-,16+/m0/s1
• InChIKey: QONGHRXKRCTPPT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.8
• 极化表面积: 71.41 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.399718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0067388
• LogD (pH = 7.4): 1.006359
• Log P: 1.0067438
• 摩尔折射率: 96.7605 cm^3
• 极化性: 37.348007 Å^3
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4