[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[3-(propan-2-yloxy)phenyl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 412697
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cc(OC(C)C)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cccc(c1)OC(C)C
• InChI: InChI=1S/C22H37N3O2/c1-18(2)27-22-7-4-6-19(12-22)13-25-15-20(21(16-25)17-26)14-24-9-5-8-23(3)10-11-24/h4,6-7,12,18,20-21,26H,5,8-11,13-17H2,1-3H3/t20-,21-/m1/s1
• InChIKey: GKNXCNSUSKPELU-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-{[3-(propan-2-yloxy)phenyl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(3-isopropoxyphenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(3-isopropoxybenzyl)-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): -4.8226695
• LogD (pH = 7.4): -1.9404095
• Log P: 1.4916794
• 摩尔折射率: 113.0176 cm^3
• 极化性: 44.22256 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.32
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7