N-[(3R,4S)-4-cyclopropyl-1-[4-(piperidin-1-yl)butanoyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 821401
• 分子式: C17H31N3O3S
• 平均质量: 357.51134
• 单一同位素质量: 357.20861287
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)C(=O)CCCN1CCCCC1)C1CC1)C
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1)CCCN1CCCCC1
• InChI: InChI=1S/C17H31N3O3S/c1-24(22,23)18-16-13-20(12-15(16)14-7-8-14)17(21)6-5-11-19-9-3-2-4-10-19/h14-16,18H,2-13H2,1H3/t15-,16+/m1/s1
• InChIKey: FBUOOUHNHIREAH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[4-(piperidin-1-yl)butanoyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[4-(piperidin-1-yl)butanoyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[4-(1-piperidinyl)butanoyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.43908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4555037
• LogD (pH = 7.4): -2.083914
• Log P: -0.32343858
• 摩尔折射率: 94.6097 cm^3
• 极化性: 37.92714 Å^3
• 极化表面积: 69.72 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: 1.15
• LOG S: -2.79
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6