N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 479383
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCO
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C19H29N3O3/c1-4-17-12(2)9-14(19(25)21(17)3)18(24)20-16-11-22(7-8-23)10-15(16)13-5-6-13/h9,13,15-16,23H,4-8,10-11H2,1-3H3,(H,20,24)/t15-,16+/m1/s1
• InChIKey: KMINUJQIUFILRL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]-6-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.129835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7312694
• LogD (pH = 7.4): -1.0044361
• Log P: 0.23640068
• 摩尔折射率: 99.0021 cm^3
• 极化性: 37.626698 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.67
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 6