(2S,4R)-1-(1-methylpiperidin-4-yl)-N-(propan-2-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 498976
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ncccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC(C)C)Sc1ccccn1
• InChI: InChI=1S/C19H30N4OS/c1-14(2)21-19(24)17-12-16(25-18-6-4-5-9-20-18)13-23(17)15-7-10-22(3)11-8-15/h4-6,9,14-17H,7-8,10-13H2,1-3H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: YXFBNGJGECECSD-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(1-methylpiperidin-4-yl)-N-(propan-2-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-1-(1-methylpiperidin-4-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-isopropyl-1-(1-methyl-4-piperidinyl)-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.343043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.561086
• LogD (pH = 7.4): -0.15347996
• Log P: 1.5664469
• 摩尔折射率: 104.9019 cm^3
• 极化性: 41.07804 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.4
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4