N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 721035
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCC(CC1)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C21H33N3O2/c1-15(2)20-13-24(14-21(20)22-16(3)25)17-8-10-23(11-9-17)18-6-5-7-19(12-18)26-4/h5-7,12,15,17,20-21H,8-11,13-14H2,1-4H3,(H,22,25)/t20-,21+/m0/s1
• InChIKey: BJVWKYXTXZFSSG-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[1-(3-methoxyphenyl)piperidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[1-(3-methoxyphenyl)piperidin-4-yl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[1-(3-methoxyphenyl)-4-piperidinyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.889917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2690861
• LogD (pH = 7.4): -0.03135321
• Log P: 2.1314006
• 摩尔折射率: 105.9271 cm^3
• 极化性: 41.046425 Å^3
• 极化表面积: 44.81 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: 2.46
• LOG S: -3.92
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5