3-(2-oxopyrrolidin-1-yl)-N-[(3R,4S)-4-(propan-2-yl)-1-(pyridin-4-yl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 621328
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCN1C(=O)CCC1)C(C)C)c1ccncc1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)c1ccncc1)CCN1CCCC1=O
• InChI: InChI=1S/C19H28N4O2/c1-14(2)16-12-23(15-5-8-20-9-6-15)13-17(16)21-18(24)7-11-22-10-3-4-19(22)25/h5-6,8-9,14,16-17H,3-4,7,10-13H2,1-2H3,(H,21,24)/t16-,17+/m1/s1
• InChIKey: MWCQQFHHUKZPHO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxopyrrolidin-1-yl)-N-[(3R,4S)-4-(propan-2-yl)-1-(pyridin-4-yl)pyrrolidin-3-yl]propanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(pyridin-4-yl)pyrrolidin-3-yl]-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(4-pyridinyl)-3-pyrrolidinyl]-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.510546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35596088
• LogD (pH = 7.4): -0.20925456
• Log P: 0.62700176
• 摩尔折射率: 97.1508 cm^3
• 极化性: 37.313667 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: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.99
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6