methyl 3-[(3S,4R)-1-(adamantan-2-yl)-4-(pyrrolidin-1-yl)piperidin-3-yl]propanoate

• ChemBase编号: 496018
• 分子式: C23H38N2O2
• 平均质量: 374.56002
• 单一同位素质量: 374.29332847
• SMILES: N1(C2C3CC4CC2CC(C3)C4)C[C@@H]([C@H](N2CCCC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCCC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C23H38N2O2/c1-27-22(26)5-4-18-15-25(9-6-21(18)24-7-2-3-8-24)23-19-11-16-10-17(13-19)14-20(23)12-16/h16-21,23H,2-15H2,1H3/t16?,17?,18-,19?,20?,21+,23?/m0/s1
• InChIKey: GXVSUNLJFOBBLT-ZOHRNTLWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-(adamantan-2-yl)-4-(pyrrolidin-1-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-(adamantan-2-yl)-4-(pyrrolidin-1-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(2-adamantyl)-4-(1-pyrrolidinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.313684
• LogD (pH = 7.4): -1.3756428
• Log P: 2.992689
• 摩尔折射率: 108.4833 cm^3
• 极化性: 43.26636 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -2.68
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5