[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 719460
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)c2cc3c(cc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H29N3O2/c1-23-8-10-24(11-9-23)13-20-14-25(15-21(20)16-26)22(27)19-7-6-17-4-2-3-5-18(17)12-19/h2-7,12,20-21,26H,8-11,13-16H2,1H3/t20-,21-/m1/s1
• InChIKey: IATAZBUIWZZPHZ-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-(2-naphthoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.719496
• LogD (pH = 7.4): 0.03187633
• Log P: 1.1620804
• 摩尔折射率: 109.3009 cm^3
• 极化性: 43.16284 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.15
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4