N-[(3R,4S)-1-[(4-methoxypiperidin-1-yl)sulfonyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 346295
• 分子式: C15H29N3O4S
• 平均质量: 347.47346
• 单一同位素质量: 347.18787742
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)C)C(C)C)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1C[C@@H]([C@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C15H29N3O4S/c1-11(2)14-9-18(10-15(14)16-12(3)19)23(20,21)17-7-5-13(22-4)6-8-17/h11,13-15H,5-10H2,1-4H3,(H,16,19)/t14-,15+/m1/s1
• InChIKey: JKPVVQBZSNRCQF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(4-methoxypiperidin-1-yl)sulfonyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(4-methoxypiperidin-1-ylsulfonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[(4-methoxy-1-piperidinyl)sulfonyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.334216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95443845
• LogD (pH = 7.4): -0.9544376
• Log P: -0.95443755
• 摩尔折射率: 88.4301 cm^3
• 极化性: 35.701435 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.28
• LOG S: -1.95
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3