[(3R,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 737870
• 分子式: C19H29ClFN3O
• 平均质量: 369.9044632
• 单一同位素质量: 369.19831846
• SMILES: c1(CN2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)c(F)cccc1Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H29ClFN3O/c1-22-6-3-7-23(9-8-22)10-15-11-24(12-16(15)14-25)13-17-18(20)4-2-5-19(17)21/h2,4-5,15-16,25H,3,6-14H2,1H3/t15-,16-/m1/s1
• InChIKey: OMMSJEPHVBNLNI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2-chloro-6-fluorophenyl)methyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-(2-chloro-6-fluorobenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6722322
• LogD (pH = 7.4): -0.85092294
• Log P: 1.6227144
• 摩尔折射率: 102.4082 cm^3
• 极化性: 39.53793 Å^3
• 极化表面积: 29.95 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: 1.04
• LOG S: -1.78
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5