N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase编号: 591157
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)NC)C(C)C)c2NCCCc2ccc1
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)NC(=O)c1cccc2c1NCCC2)C(C)C
• InChI: InChI=1S/C20H30N4O2/c1-13(2)16-10-24(12-18(25)21-3)11-17(16)23-20(26)15-8-4-6-14-7-5-9-22-19(14)15/h4,6,8,13,16-17,22H,5,7,9-12H2,1-3H3,(H,21,25)(H,23,26)/t16-,17+/m1/s1
• InChIKey: ANYMXGZPQQATKA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-1,2,3,4-tetrahydro-8-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.207176
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.12317229
• LogD (pH = 7.4): 1.4492306
• Log P: 1.7272719
• 摩尔折射率: 105.0927 cm^3
• 极化性: 39.442455 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 2.94
• LOG S: -4.33
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5