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

• ChemBase编号: 852600
• 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)CCOC)C1CC1
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)NC(=O)CCN1CCCCCC1=O)C1CC1
• InChI: InChI=1S/C19H33N3O3/c1-25-12-11-21-13-16(15-6-7-15)17(14-21)20-18(23)8-10-22-9-4-2-3-5-19(22)24/h15-17H,2-14H2,1H3,(H,20,23)/t16-,17+/m1/s1
• InChIKey: YHGYAEVYTNJIKO-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.784336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.689117
• LogD (pH = 7.4): -0.9819957
• Log P: 0.33198988
• 摩尔折射率: 97.2525 cm^3
• 极化性: 38.18652 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: 0.58
• LOG S: -2.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8