2-(adamantan-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 828280
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C(=O)CC23CC4CC(C3)CC(C2)C4)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H35N3O2/c1-22-2-4-23(5-3-22)18-13-24(14-19(18)25)20(26)12-21-9-15-6-16(10-21)8-17(7-15)11-21/h15-19,25H,2-14H2,1H3/t15?,16?,17?,18-,19-,21?/m0/s1
• InChIKey: KAQSPDAPLRDFPJ-VQIYKNCMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(adamantan-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-(1-adamantylacetyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.165636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.293852
• LogD (pH = 7.4): 0.45638695
• Log P: 1.0764914
• 摩尔折射率: 102.286 cm^3
• 极化性: 40.644066 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.08
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3