N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 845990
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2ccncc2)C1)C1CC1)C1CCOCC1
• Canonical SMILES: O=C(c1ccncc1)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1
• InChI: InChI=1S/C18H25N3O2/c22-18(14-3-7-19-8-4-14)20-17-12-21(11-16(17)13-1-2-13)15-5-9-23-10-6-15/h3-4,7-8,13,15-17H,1-2,5-6,9-12H2,(H,20,22)/t16-,17+/m1/s1
• InChIKey: USKDHGDXQAFJOE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.252074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8386316
• LogD (pH = 7.4): -1.440374
• Log P: 0.50510764
• 摩尔折射率: 88.7012 cm^3
• 极化性: 34.396667 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.45
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4