N-[(3R,4S)-4-cyclopropyl-1-(3-hydroxypropyl)pyrrolidin-3-yl]-3-(2-oxoazepan-1-yl)propanamide

• ChemBase编号: 387211
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: [C@H]1([C@@H](NC(=O)CCN2C(=O)CCCCC2)CN(C1)CCCO)C1CC1
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)NC(=O)CCN1CCCCCC1=O)C1CC1
• InChI: InChI=1S/C19H33N3O3/c23-12-4-9-21-13-16(15-6-7-15)17(14-21)20-18(24)8-11-22-10-3-1-2-5-19(22)25/h15-17,23H,1-14H2,(H,20,24)/t16-,17+/m1/s1
• InChIKey: JYRNRNLKUMZASI-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(3-hydroxypropyl)pyrrolidin-3-yl]-3-(2-oxoazepan-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(3-hydroxypropyl)pyrrolidin-3-yl]-3-(2-oxoazepan-1-yl)propanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(3-hydroxypropyl)-3-pyrrolidinyl]-3-(2-oxo-1-azepanyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.551464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4126465
• LogD (pH = 7.4): -1.785837
• Log P: -0.25117686
• 摩尔折射率: 97.3667 cm^3
• 极化性: 38.1152 Å^3
• 极化表面积: 72.88 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: 2
• Log P: -0.03
• LOG S: -3.05
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 8