N-[(3R,4S)-4-cyclopropyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]pyrrolidin-3-yl]propane-1-sulfonamide

• ChemBase编号: 676173
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CCCn1c(ncc1)C)CCC
• Canonical SMILES: CCCS(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCCn1ccnc1C
• InChI: InChI=1S/C17H30N4O2S/c1-3-11-24(22,23)19-17-13-20(12-16(17)15-5-6-15)8-4-9-21-10-7-18-14(21)2/h7,10,15-17,19H,3-6,8-9,11-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: CBMZXYNMCDWYPC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]pyrrolidin-3-yl]propane-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[3-(2-methylimidazol-1-yl)propyl]pyrrolidin-3-yl]propane-1-sulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3-pyrrolidinyl}-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.464277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3054595
• LogD (pH = 7.4): -0.9896161
• Log P: 0.3287934
• 摩尔折射率: 95.9561 cm^3
• 极化性: 38.15808 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.93
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8