N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 529188
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2cc(=O)n(cc2)CC)C1)C1CC1)C1CCOCC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1
• InChI: InChI=1S/C20H29N3O3/c1-2-22-8-5-15(11-19(22)24)20(25)21-18-13-23(12-17(18)14-3-4-14)16-6-9-26-10-7-16/h5,8,11,14,16-18H,2-4,6-7,9-10,12-13H2,1H3,(H,21,25)/t17-,18+/m1/s1
• InChIKey: YVTZPQONVGVHMD-MSOLQXFVSA-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]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-1-ethyl-2-oxopyridine-4-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1-ethyl-2-oxo-1,2-dihydro-4-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.488447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2796679
• LogD (pH = 7.4): -2.0581195
• Log P: 0.124351144
• 摩尔折射率: 101.2337 cm^3
• 极化性: 38.813026 Å^3
• 极化表面积: 61.88 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: 2.03
• LOG S: -3.56
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5