[(3R,4S)-1-[(2-methoxy-4-methylphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 591909
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1c(cc(cc1)C)OC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc(cc1OC)C
• InChI: InChI=1S/C21H35N3O2/c1-17-5-6-18(21(11-17)26-3)12-24-14-19(20(15-24)16-25)13-23-8-4-7-22(2)9-10-23/h5-6,11,19-20,25H,4,7-10,12-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: MYWHQVCGVZHIAY-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2-methoxy-4-methylphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2-methoxy-4-methylphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(2-methoxy-4-methylbenzyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9976683
• LogD (pH = 7.4): -2.078895
• Log P: 1.231718
• 摩尔折射率: 108.8914 cm^3
• 极化性: 42.3 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.86
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6