N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase编号: 722096
• 分子式: C17H33N3O3S
• 平均质量: 359.52722
• 单一同位素质量: 359.22426293
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CC(N1CCOCC1)(C)C)CC
• Canonical SMILES: CCS(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C17H33N3O3S/c1-4-24(21,22)18-16-12-19(11-15(16)14-5-6-14)13-17(2,3)20-7-9-23-10-8-20/h14-16,18H,4-13H2,1-3H3/t15-,16+/m1/s1
• InChIKey: YZHCCHFDRLFJKQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl]ethane-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-methyl-2-(morpholin-4-yl)propyl]pyrrolidin-3-yl]ethanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-methyl-2-(4-morpholinyl)propyl]-3-pyrrolidinyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.661888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8670776
• LogD (pH = 7.4): -1.2739822
• Log P: 0.20980021
• 摩尔折射率: 96.3361 cm^3
• 极化性: 38.92334 Å^3
• 极化表面积: 61.88 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6