[(3R,4R)-1-[(2,6-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 470352
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1c(cccc1C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1c(C)cccc1C
• InChI: InChI=1S/C19H30N2O/c1-15-6-5-7-16(2)19(15)13-21-11-17(18(12-21)14-22)10-20-8-3-4-9-20/h5-7,17-18,22H,3-4,8-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: OQLGUVQMHSYBMI-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[(2,6-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[(2,6-dimethylphenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-(2,6-dimethylbenzyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.569793
• LogD (pH = 7.4): -1.167848
• Log P: 2.4015286
• 摩尔折射率: 94.0949 cm^3
• 极化性: 36.355007 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.39
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5