(3S,4S)-1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase编号: 446455
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: [C@@H]1(N2CCN(c3ncccc3)CC2)[C@H](CN(C1)CC(CN1CCOCC1)(C)C)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C22H37N5O2/c1-22(2,17-24-11-13-29-14-12-24)18-25-15-19(20(28)16-25)26-7-9-27(10-8-26)21-5-3-4-6-23-21/h3-6,19-20,28H,7-18H2,1-2H3/t19-,20-/m0/s1
• InChIKey: HDDXOBPVGQDPAF-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[2,2-dimethyl-3-(4-morpholinyl)propyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

理论计算性质

JChem

• LogD (pH = 7.4): -0.310127
• Log P: 1.413525
• 摩尔折射率: 117.0944 cm^3
• 极化性: 45.581524 Å^3
• 极化表面积: 55.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.185522
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0148096

Provided by Chembridge

• Log P: 0.47
• LOG S: -0.42
• 极化表面积: 55.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1