1-[4-(4-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]amino}piperidin-1-yl)phenyl]-3-methylimidazolidin-2-one

• ChemBase编号: 509160
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C1(=O)N(CCN1C)c1ccc(N2CCC(N[C@H]3[C@@H](COC)CCC3)CC2)cc1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC1CCN(CC1)c1ccc(cc1)N1CCN(C1=O)C
• InChI: InChI=1S/C22H34N4O2/c1-24-14-15-26(22(24)27)20-8-6-19(7-9-20)25-12-10-18(11-13-25)23-21-5-3-4-17(21)16-28-2/h6-9,17-18,21,23H,3-5,10-16H2,1-2H3/t17-,21-/m1/s1
• InChIKey: DIGZVMJEAMYYTO-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]amino}piperidin-1-yl)phenyl]-3-methylimidazolidin-2-one
• IUPAC传统名: 1-[4-(4-{[(1R,2S)-2-(methoxymethyl)cyclopentyl]amino}piperidin-1-yl)phenyl]-3-methylimidazolidin-2-one
• 别名: 1-[4-(4-{[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]amino}-1-piperidinyl)phenyl]-3-methyl-2-imidazolidinone

理论计算性质

Provided by Chembridge

• LOG S: -3.82
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.11

JChem

• 摩尔折射率: 112.5889 cm^3
• 极化性: 43.294 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5037156
• LogD (pH = 7.4): -1.2077411
• Log P: 1.7367853