(3S,4S)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(dimethylamino)pyrrolidin-3-ol

• ChemBase编号: 656096
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1c(OC2CCCC2)cccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1ccccc1OC1CCCC1)C
• InChI: InChI=1S/C18H28N2O2/c1-19(2)16-12-20(13-17(16)21)11-14-7-3-6-10-18(14)22-15-8-4-5-9-15/h3,6-7,10,15-17,21H,4-5,8-9,11-13H2,1-2H3/t16-,17-/m0/s1
• InChIKey: SRBJAZHSUXFDEL-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(dimethylamino)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-(dimethylamino)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[2-(cyclopentyloxy)benzyl]-4-(dimethylamino)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.18601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.836059
• LogD (pH = 7.4): 0.801554
• Log P: 2.3882248
• 摩尔折射率: 89.1599 cm^3
• 极化性: 35.320656 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: 1.95
• LOG S: -2.08
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5