[(3R,4S)-1-[(5-methylnaphthalen-1-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 775382
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1c2c(c(ccc2)C)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cccc2c1cccc2C
• InChI: InChI=1S/C22H30N2O2/c1-17-4-2-7-22-18(5-3-6-21(17)22)12-24-14-19(20(15-24)16-25)13-23-8-10-26-11-9-23/h2-7,19-20,25H,8-16H2,1H3/t19-,20-/m1/s1
• InChIKey: LNXJTSIBYWWZTC-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(5-methylnaphthalen-1-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(5-methylnaphthalen-1-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(5-methyl-1-naphthyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9134951
• LogD (pH = 7.4): -0.34280756
• Log P: 2.2532861
• 摩尔折射率: 107.0374 cm^3
• 极化性: 42.811092 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.49
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5