N-[(3R,4S)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 317522
• 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](CN(C1)CCC(=O)N1CCC(CC1)C)C(C)C)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CCN1C[C@@H]([C@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C17H33N3O3S/c1-13(2)15-11-19(12-16(15)18-24(4,22)23)8-7-17(21)20-9-5-14(3)6-10-20/h13-16,18H,5-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: OXCCEDDJJJOWHI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[3-(4-methyl-1-piperidinyl)-3-oxopropyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.505935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6129136
• LogD (pH = 7.4): -0.8903024
• Log P: 0.1969292
• 摩尔折射率: 96.2055 cm^3
• 极化性: 38.647537 Å^3
• 极化表面积: 69.72 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: 1.94
• LOG S: -3.48
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5