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

• ChemBase编号: 761687
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(=O)cc(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCOCC)ccn1CC
• Canonical SMILES: CCOCCN1C[C@@H]([C@H](C1)NC(=O)c1ccn(c(=O)c1)CC)C1CC1
• InChI: InChI=1S/C19H29N3O3/c1-3-22-8-7-15(11-18(22)23)19(24)20-17-13-21(9-10-25-4-2)12-16(17)14-5-6-14/h7-8,11,14,16-17H,3-6,9-10,12-13H2,1-2H3,(H,20,24)/t16-,17+/m1/s1
• InChIKey: ZYPZFDBAVZJTMR-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.576593
• LogD (pH = 7.4): -0.8820316
• Log P: 0.4729975
• 摩尔折射率: 98.5503 cm^3
• 极化性: 37.69831 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.13
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 8