4-methyl-N-[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 819252
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(c1c(ccnc1)C)N[C@@H]1[C@H](CN(C1)CCN1C(=O)CCC1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cnccc1C)CCN1CCCC1=O)C
• InChI: InChI=1S/C20H30N4O2/c1-14(2)17-12-23(9-10-24-8-4-5-19(24)25)13-18(17)22-20(26)16-11-21-7-6-15(16)3/h6-7,11,14,17-18H,4-5,8-10,12-13H2,1-3H3,(H,22,26)/t17-,18+/m1/s1
• InChIKey: SIPPWVMFDOEZRU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(3R,4S)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrrolidin-3-yl]-4-methylpyridine-3-carboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-pyrrolidinyl}-4-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.250923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6415468
• LogD (pH = 7.4): 0.16064945
• Log P: 0.9936107
• 摩尔折射率: 102.2547 cm^3
• 极化性: 39.248913 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.49
• LOG S: -3.09
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6