N-[(3R,4S)-4-cyclopropyl-1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-2-methoxyacetamide

• ChemBase编号: 463061
• 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)COC)C1CC1)C1CCN(CC1)c1ccccc1
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-26-15-21(25)22-20-14-24(13-19(20)16-7-8-16)18-9-11-23(12-10-18)17-5-3-2-4-6-17/h2-6,16,18-20H,7-15H2,1H3,(H,22,25)/t19-,20+/m1/s1
• InChIKey: KICHTJSOIWKUGA-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(1-phenylpiperidin-4-yl)pyrrolidin-3-yl]-2-methoxyacetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(1-phenyl-4-piperidinyl)-3-pyrrolidinyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.399519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6971191
• LogD (pH = 7.4): -0.29047176
• Log P: 1.6512244
• 摩尔折射率: 104.1151 cm^3
• 极化性: 40.33308 Å^3
• 极化表面积: 44.81 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: 1.89
• LOG S: -3.42
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6