N-[(3S,4R)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 671058
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)C(=O)CCCn1c(ncc1)C)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)CCCn1ccnc1C)C
• InChI: InChI=1S/C16H28N4O3S/c1-12(2)14-10-20(11-15(14)18-24(4,22)23)16(21)6-5-8-19-9-7-17-13(19)3/h7,9,12,14-15,18H,5-6,8,10-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: IDZTWRDFCCZBMY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[4-(2-methylimidazol-1-yl)butanoyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.402908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4913164
• LogD (pH = 7.4): -0.723851
• Log P: -0.47840184
• 摩尔折射率: 92.632 cm^3
• 极化性: 36.844658 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.29
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6