N-[(3R,4S)-1-acetyl-4-phenylpyrrolidin-3-yl]-3-(azepan-1-yl)propanamide

• ChemBase编号: 586851
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)CCN1CCCCCC1)c1ccccc1)C(=O)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)C)CCN1CCCCCC1
• InChI: InChI=1S/C21H31N3O2/c1-17(25)24-15-19(18-9-5-4-6-10-18)20(16-24)22-21(26)11-14-23-12-7-2-3-8-13-23/h4-6,9-10,19-20H,2-3,7-8,11-16H2,1H3,(H,22,26)/t19-,20+/m1/s1
• InChIKey: JFVKTKTXXDOBGZ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-phenylpyrrolidin-3-yl]-3-(azepan-1-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-phenylpyrrolidin-3-yl]-3-(azepan-1-yl)propanamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-phenyl-3-pyrrolidinyl]-3-(1-azepanyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.830444
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.013144
• LogD (pH = 7.4): -0.941669
• Log P: 1.423702
• 摩尔折射率: 103.6023 cm^3
• 极化性: 40.436314 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.19
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5