N-[(3R,4S)-4-cyclopropyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-3-yl]-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 842655
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C(=O)(c1c(nccc1)O)N[C@@H]1[C@@H](C2CC2)CN(C1)CCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cccnc1O
• InChI: InChI=1S/C19H26N4O3/c24-17-4-2-8-23(17)10-9-22-11-15(13-5-6-13)16(12-22)21-19(26)14-3-1-7-20-18(14)25/h1,3,7,13,15-16H,2,4-6,8-12H2,(H,20,25)(H,21,26)/t15-,16+/m1/s1
• InChIKey: NMZGRSXMEIHDHL-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-3-yl]-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-3-yl]-2-hydroxypyridine-3-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-pyrrolidinyl}-2-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.035973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4996543
• LogD (pH = 7.4): 0.26239264
• Log P: 0.95735556
• 摩尔折射率: 97.7057 cm^3
• 极化性: 37.395935 Å^3
• 极化表面积: 85.77 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: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.32
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 6