(3S,4S)-1-[(2-butoxy-3-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 568822
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)Cc1c(c(OC)ccc1)OCCCC
• Canonical SMILES: CCCCOc1c(cccc1OC)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H35N3O3/c1-4-5-13-27-21-17(7-6-8-20(21)26-3)14-23-15-18(19(25)16-23)24-11-9-22(2)10-12-24/h6-8,18-19,25H,4-5,9-16H2,1-3H3/t18-,19-/m0/s1
• InChIKey: HEKWSLZTGOAIMD-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-butoxy-3-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-butoxy-3-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2-butoxy-3-methoxybenzyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2460227
• LogD (pH = 7.4): 0.8891582
• Log P: 2.0468705
• 摩尔折射率: 109.1336 cm^3
• 极化性: 43.044235 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.6
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8